@article{ReuterEngelsPeyerimhoff1992,
author = {Reuter, W. and Engels, Bernd and Peyerimhoff, S.D.},
title = {The Reaction of Singlet and Triplet Methylen with Ethene - A Multi-Reference CI Study},
url = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-58923},
year = {1992},
abstract = {Large-scale multireference configuration interaction (MRD-CI) calculations in a flexible atomic orbital (AO) basis are employed to study the reaction of C\(_2\)H\(_4\) with CH\(_2\) in its firSt triplet and singlet state. The minimum energy path (MEP) of both reactions is calculated, and different mechanisms are discussed. To examine the possible participation of the singlet state in the overall reaction starting from the triplet channel and terminating in the singlet-state c-C\(_3\)H\(_6\), various cuts through both hypersurfaces are calculated. lt is found that favorable interconversion from the trip1et to the singlet surface can only occur at !arge separations of the two fragments of CH2 and C\(_2\)H\(_4\). Experimental data considering the vibrational motion of CH\(_2\) in connection with the relative position of both surfaces are used to obtain an estimate for the overall barrier of the reaction. The height of the barrier is about 6 kcal/mol, while the barrier of the pure triplet reaction is calculated to be 7-9 kcal/mol.},
subject = {Organische Chemie},
language = {en}
}
@article{PericEngelsPeyerimhoff1991,
author = {Peric, M. and Engels, Bernd and Peyerimhoff, S.D.},
title = {Ab initio investigation of the vibronic structure of the C\(_2\)H spectrum Computation of the vibronically-averaged values for the Hyperfine Coupling Constants},
url = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-58915},
year = {1991},
abstract = {The vibronically averaged values for tbe hyperfine coupling constants in the X\(^2 \sum\)-A\(^2 \Pi\) system of the ethynyl radical are computed by means of tbe ab initio metbod calculations. The results point at tbe importance of taking into account the coupling of a1l tbree electronic states in question ( I\(^2\)A', 2\(^2\)A', and 1\(^2\)A") for a reliable explanation of the available experimental findings. The mean values of the hfcc's for K = 0 and 1 levels in \(^{13}\)C\(_2\)H and \(^{13}\)C\(_2\)D in the energy range up to 6000 cm\(^{-1}\) are predicted.},
subject = {Organische Chemie},
language = {en}
}
@article{PericEngelsPeyerimhoff1991,
author = {Peric, M. and Engels, Bernd and Peyerimhoff, S.D.},
title = {Ab initio investigation of the vibronic structure of the C\(_2\)H spectrum Calculation of the hyperfine coupling constants for the three lowest lying electronic states},
url = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-58901},
year = {1991},
abstract = {The hyperfine coupling constants (isotropic hfcc and four Cartesian components of the ani~ tropic tensor) are calculated for all three atoms of C\(_2\)H in its three lowest-lying electronic states at various molecu)ar geometries by means of the ab initio configuration interaction ( MRO.CI) method. The off-diagonal electronic matrix elements involving the two species ofthe A' symmetry are also computed. A diabatic transforrnation is perforrned Jeading to simple geometrical depen· dences of the hyperline coupling constants.},
subject = {Organische Chemie},
language = {en}
}
@article{Engels1991,
author = {Engels, Bernd},
title = {Estimation of the influence of the configurations neglected within truncated MR-CI wavefunctions on molecular properties},
url = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-58890},
year = {1991},
abstract = {Reliable prediction of the isotropic hyperfine coupling constant, a\(_{iso}\), is still a difficult task for ab initio calculations. Strong dependence on the method used for its calculation is found. Within a truncated multi-referencc ansatz a\(_{iso}\) is strongly affected by the size ofthe reference space and the nurober of terms in the truncated Cl expansion. In the present paperdifferent effects of the neglected Cl space are discussed. Modified B\(_K\) and A\(_K\) methods are used to estimate the contributions ofthe neglected configurations. lt can be shown that a combination of both methods is able to recover about 90-9 S\% of the total error in a\(_{iso}\)· Furthermore, it was found that to obtain about 90\% of the B\(_K\) correction only about I 0-20\% ofthe configurations within H0 have to be corrected.},
subject = {Organische Chemie},
language = {en}
}
@article{BuendgenEngelsPeyerimhoff1991,
author = {B{\"u}ndgen, P. and Engels, Bernd and Peyerimhoff, S.D.},
title = {An MRD-CI study of low-lying electronic states in CaF},
url = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-58880},
year = {1991},
abstract = {Dipole moments and various spectroscopic constants of some low-lying electronic states of the CaF molecule have been calculated using the multireference single· and double-excitation configuration-interaction (MRD-CI) method. The electronic structure of the highly ionic molecule in various excited states can be explained in tenns of different polarisations of the mainly Cacentered valence electron in the field of the F\(^-\) anion. Plots of natural orbitals occupied by the valence electron in the different states give a qualitative picture of the charge distribution and provide a visualisation of the different polarisations of the valence electron in the various states. Comparisons with the electrostatic polarisation model ofT{\"o}rring, Ernstand K{\"a}ndler (TEK model) are made. The unknown A' \(^2 \Delta\) state is predicted to lie about 21200 cm\(^{-1}\) above the ground state.},
subject = {Organische Chemie},
language = {en}
}
@article{FunkenEngelsPeyerimhoffetal.1990,
author = {Funken, K. and Engels, Bernd and Peyerimhoff, S.D. and Grein, F.},
title = {Study of the hyperfine coupling constants of the moleculs NH2, NHD and ND2},
url = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-58875},
year = {1990},
abstract = {In the present paper we c:alculate tbe magnetic hyperfine couplina constants (hfcc) ai.ID and A11 of the ground states of the isotopes NH2, NHD and ND2 using truncated MR..CI methods. Differences from other theoretical methocls and shortoominp of the truncated Cl approach in calculating tlj10 are studied. Polarization effects wbich detennirae ailo. as weU as a simple model to describe the dipolar hfcc's, are discussed. All results are in. excellent aareement with experimental data. lt is shown that ab initio methods are able to obtain reliable values for otf-diaaonal values of A41 which are difficult to measure experimentaDy.},
subject = {Organische Chemie},
language = {en}
}
@article{KarnaGreinEngelsetal.1990,
author = {Karna, S.P. and Grein, F. and Engels, Bernd and Peyerimhoff, S.D.},
title = {Ab initio configuration-interaction studies of the ground state potential energy and hyperfine coupling constants of \(^{35}\)Cl\(_2^-\)},
url = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-58869},
year = {1990},
abstract = {Potential energy and spectroscopic constants for the X\(^2 \sum^+ _\mu\) ground state of a;, were calculated by configuration-interaction (Cl) methods, using large basis sets with polarization and diffuse functions. From these CI wavefunctions, the isotropic (a\(_{iso}\)) and dipolar (A\(_{dip}\)) components of the hyperfine coupling constant were obtained. The effects of various s, p basis sets, polarization and diffuse functions, as well as the influence of reference configurations and configuration selection thresholds were investigated. The best values obtained are 35·31 G for a\(_{iso}\) and 29·440 for A\(_{dip}\)• tobe compared with experimental values of 37 ± 1 G and 32 ± 1 G, respectively. It is shown that the contributions to a1so of the K and L shells are opposite in sign, differing by about 4 G. Upon vibrational averaging, both a\(_{iso}\) and A\(_{dip}\) move towards smaller values as v increases. An adiabatic electron affinity of 2·46eV was obtained for CL\(_2\) , and a vertical electron detachment energy of 3·71 eV for Cl;.},
subject = {Organische Chemie},
language = {en}
}
@article{EngelsPeyerimhoffSkell1990,
author = {Engels, Bernd and Peyerimhoff, S.D. and Skell, P.S.},
title = {Theoretical study of the potential energy surface governing the stereochemistry in ClC\(_2\)H\(_4\) reactions},
url = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-58851},
year = {1990},
abstract = {Large-scale multireference configuration interaction calculations in a double·t·type AO basis including polarization functions are carried out for the potential surface of the ClC\(_2\)H\(_4\9 system. The charge distribution for various extreme points of the surface is discussed. The absolute minimum is found for an asymmetric ClC2H4 structure. The symmetrical bridged nuclear conformation is also found to be stable with respect to dissociation into Cl + C\(_2\)H\(_4\)• The activation energy for rotation about the C-C axis is calculated tobe around 18 kJ/mol, which is comparable tothat for the 1,2 migration {around 26 kJ/mol). The stereochemistry is governed by the fact that addition of CI to C\(_2\)H\(_4\) (or dissociation) is a two-step reaction proceeding through a symmetrica1 intermediate. The direct addition pathway possesses a small barrier of about 8 kJ jmol.},
subject = {Organische Chemie},
language = {en}
}
@article{EngelsPeyerimhoff1989,
author = {Engels, Bernd and Peyerimhoff, S.D.},
title = {Study of orbital transformations in configurational interaction calculation of hyperfine coupling in nitrogen and CH molecule},
url = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-58847},
year = {1989},
abstract = {Multi-reference configuration interaction calculations employing various orbital transformations are undertaken to obtain the isotropic hyperfine coupling constant a\(_{iso\) in nitrogen and a\(_{iso\) (H) in the CH molecule. The natural orbital (NO) basis is found to be more effective than the simple RHF-MO basis; the most obvious is a basis of spin natural orbitals (SNO). It is found that a\(_{iso\) is approached from opposite sides in the NO and 2s shell SNO basis if the CI expansion is increased. Both results are within a few percent of the full CI Iimit for the nitrogen atorn (in the given AO basis) and the experimental value for Hin the CH radical. Various features ofthe SNO are discussed.},
subject = {Organische Chemie},
language = {en}
}
@article{EngelsPeyerimhoff1989,
author = {Engels, Bernd and Peyerimhoff, S.D.},
title = {The hyperfine coupling constants of the X\(^3\)Σ\(^-\) state of NH : Influence of polarization functions and configuration space on the description of spin polarization},
url = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-58832},
year = {1989},
abstract = {The hyperfine coupling constants for the \(^3\)Σ\(-\) ground state of the NH molecule are determined by configuration interaction calculations whereby the infl.uence of polarization functions as weil as of the configuration space on the spin polarization mechanism is analysed. The dipolar part Au(N) and Au(H) can be obtained very reliably without much computational effort (A .. (N) == -45·3 MHz and A"(H) = -62·3 MHz). The value for the isotropic contribution a1.., in the best AO basis and MRD-CI treatment is - 64·5 MHz for H and 16·6 MHz for nitrogen compared to the corresponding experimental quantities of -66 MHz and 19 MHz respectively. Their determination depends on a subtle balance of the lu, 2u and 3u shell correlation description, whereby the dominant contribution to a1..,(H) results from the 2u shell. It is shown that the often good agreement of a110 values with experiment in a small basis singledouble configuration interaction treatment results from a cancellation of two errors.},
subject = {Organische Chemie},
language = {en}
}
@article{EngelsPeyerimhoff1989,
author = {Engels, Bernd and Peyerimhoff, S.D.},
title = {Theoretical study of FC\(_2\)H\(_4\)},
url = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-58824},
year = {1989},
abstract = {Large-scale multireference configuration interaction (MRD-CI) calculations in a quite flexible AO basis are employed to study the energy hypersurface for the reaction intermediate FC\(_2\)H\(_4\) • The reaction F + C\(_2\)H\(_4\) -> FC\(_2\)H\(_4\) as weil as the 1,2 migration of the fluorine atom in FC\(_2\)H\(_4\) is investigated. In addition the rotation around the CC bond in the optimum conformation is studied. The absolute minimum in the potential energy is found for the asymmetric structure but the symmetric structure is also found to be stable with respect to the dissociation, so that a shuttling of the fluorine atom is in principle possible but highly unlikely because ( l) the activation energy is high ( II 5-130 kJ fmol) and the saddle point lies only 4(}-50 kJ jmol below the dissociation Iimit of F + C\(_2\)H\(_4\) and (2) the competitive motion, i.e., rotation around the CC axis, is nearly free (I 1-17 kJ/mol).},
subject = {Organische Chemie},
language = {en}
}
@article{KarnaGreinEngelsetal.1989,
author = {Karna, S. and Grein, F. and Engels, Bernd and Peyerimhoff, S.D.},
title = {The hyperfine coupling constants of \(^{19}\)F\(_2\)},
url = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-58817},
year = {1989},
abstract = {The isotropic (a\(_{iso}\)) and dipolar (A\(_{dip}\)) hyperfine coupling constants of 19F2 were obtained from MRD-CI wave functions using a variety of basis sets. In series I, increasing numbers of d functions were added to a 5s4p contracted Huzinaga!Dunning basis. In series II, the 5s3p basis set was uncontracted in several steps until 9s5p was reached, to which were added from one to three d-polarization functions. Cl parameters (selectioo threshoids and the number of reference coofiguratioos) were also varied. A study of the R dependence of aiso and Adip was perfonned. The best values obtained at R\(_e\) are 260 G for a\(_{iso}\) and 308 G for A\(_{dip}\)• compared with experimental values of about 280 G for a;10 and 320 G for A\(_{dip}\)·},
subject = {Organische Chemie},
language = {en}
}
@article{EngelsPeyerimhoffKarnaetal.1988,
author = {Engels, Bernd and Peyerimhoff, S.D. and Karna, S.P. and Grein, F.},
title = {The hyperfine coupling constants of the five lowest states of CH : An ab initio MRD-CI study},
url = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-58807},
year = {1988},
abstract = {No abstract available},
subject = {Organische Chemie},
language = {en}
}
@article{EngelsPeyerimhoff1988,
author = {Engels, Bernd and Peyerimhoff, S.D.},
title = {Study of the 1s and 2s shell contributions to the isotropic hyperfine coupling constant in nitrogen},
url = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-58793},
year = {1988},
abstract = {The istropic part of the hyperfine coupling constant is investigated by means of multireference configuration interaction calculations employing Gaussian basis sets. A detailed study of the 1s and 2s spin polarisation in the nitrogen atom and the NH molecule shows that the structure of the lower-energy space of the unoccupied orbitals is essential for the results. A contraction of the Gaussian basis is possible without loss of accuracy if enough flexibility is retained to describe the main features of the original space of unoccupied functions. Higher than double excitations are found to be non-negligible for the description of α\(_{iso}\).},
subject = {Organische Chemie},
language = {en}
}
@article{EngelsPeyerimhoffDavidson1987,
author = {Engels, Bernd and Peyerimhoff, S.D. and Davidson, E.R.},
title = {Calculation of hyperfine coupling constants : An ab initio MRD-CI study for nitrogen to analyse the effects of the basis sets and CI parameter},
url = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-58784},
year = {1987},
abstract = {The hyperfine coupling constant for the nitrogen atom is evaluated by large-scale MRD-CI calculations. A detailed analysis of the charge density at the nucleus and the spin polarization in the ls and 2s shell as a function of various technical parameters is undertaken. Various (s, p) AO basis sets and the inftuence of correlation orbitals is investigated as weil as selection threshold and other properlies in CI calculations. The best value, obtained for the isotropic hyperfine coupling constant in an s, p, d basis, based on theoretical judgment of' best' quantities, is 9·9 MHz compared to 10·4509 MHz.},
subject = {Organische Chemie},
language = {en}
}
@article{EngelsPeyerimhoff1986,
author = {Engels, Bernd and Peyerimhoff, S. D.},
title = {Theoretical study of the bridging in β-Halo Ethyl},
url = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-58779},
year = {1986},
abstract = {Large-acale multi-reference configuration interaction (MRD-CI) calculations in a quite flexible AO basis are employed to study the energy hypersurface for the reaction intermediates XC\(_3\)H\(_4\) with X = Cl, Br and F. Particular emphasis is therby placed on determining the equilibrium conformations, the CH\(_2\) rotation barrier and the energy surface for a possible bridging (shuttling motion (1a] of X between the two carbon centers). The absolute minimum in the potential energy surface is found in all three cases for the asymmetric ß-halo radical in general agreement with ESR data at an XCC angle of ca. 110°, a c-c separation somewhat shorter than a single bond and an approximate sp3 type hybridization (\(\alpha _2 \approx \) 135-140°). In FC\(_2\)H\(_4\) the energy difference between the minimum in the symmetric conformation and the absolute minimum is found to be more than 30 kcal so that shuttling seems impossible in agreement with experimental findings. In BrC\(_2\)H\(_4\) the difference between these two potential minima is only between 1-2 kcal, i.e., smaller than the barrier to CH\(_2\), rotation, so that· shuttling is favored, while ClC\(_2\)H\(_4\) takes an intermediate position between these extremes. The use of correlated wavefunctions is found to be quite important for such a study; the results are related to various kinetic studies of these radicals.},
subject = {Organische Chemie},
language = {en}
}
@article{BentleyChristlKemmeretal.1994,
author = {Bentley, T. W. and Christl, Manfred and Kemmer, R. and Llewellyn, G. and Oakley, J. E.},
title = {Kinetic and Spectroscopic Characterisation of Highly Reactive Methanesulfonates. Leaving Group Effects for Solvolyses and Comments on Geminal Electronic Effects Influencing S\(_N\)1 Reactivity},
url = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-58748},
year = {1994},
abstract = {Highly reactive methanesulfonates (mesylates, ROMs) have been prepared from 1-phenylethanol. cyclohex-2-en-1-ol, diphenylmethanol and p-methoxybenzyl alcohol by treatment with methanesulfonyl chloride and triethylamine in dichloro- or trichloro-methane at - 20 to 0 °C. The mesylates. characterised in solution by \(^1\)H and \(^{13}\)C NMR at -20 °C, were obtained in satisfactory purity (ca. 95\%) in cold solutions but they decomposed by reaction with chloride, triethylamine or the parent alcohol. Rate constants for solvolyses in aqueous acetone and aqueous ethanol have been determined by a fast response conductimetric method. Product selectivities for solvolyses of pmethoxybenzyl mesylate in aqueous ethanol and methanol at 0 °C have been determined by HPLC. From additional new or Iiterature kinetic data for solvolyses of corresponding bromides. chlorides and p-nitrobenzoates (OPNB). Br/CI. OMs/Br and OMs/OPNB rate ratios were calculated; the results are consistent with electronic effects stabilising the carbocationic transition states and increasing OMs/Br rate ratios for these SN 1 solvolyses; none of the evidence supports a geminal electronic effect on Br/CI rate ratios (e.g. caused by stabilisation of the initial state in pmethoxybenzyl chloride). Steric effects on ester /halide rate ratios for solvolyses of tertiary substrates are confirmed. Relative rates over a 10\(^{16}\) range for ester and halide leaving groups are evaluated for solvolyses of 1-phenylethyl substrates in 80\% ethanol-water. updating previous work by Noyce et al. (1972).},
subject = {Organische Chemie},
language = {en}
}
@article{ChristlTuerkPetersetal.1994,
author = {Christl, Manfred and T{\"u}rk, M. and Peters, K. and Peters, E.-M. and Schnering, H. G. von},
title = {Octahydro-1,2,3:4,5,6-dimethenopentalene-2-carbonitrile, the First Derivative of a Yet-Unknown (CH)\(_{10}\)-Hydrocarbon},
url = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-58731},
year = {1994},
abstract = {No abstract available},
subject = {Organische Chemie},
language = {en}
}
@article{ChristlTuerkPetersetal.1994,
author = {Christl, Manfred and T{\"u}rk, M. and Peters, K. and Peters, E.-M. and Schnering, H. G. von},
title = {Octahydro-1,2,3:4,5,6-dimethenopentalen-2-carbonitril, das erste Derivat eines noch unbekannten (CH)\(_{10}\)-Kohlenwasserstoffs},
url = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-58728},
year = {1994},
abstract = {No abstract available},
subject = {Organische Chemie},
language = {de}
}
@article{ChristlBraunWolzetal.1994,
author = {Christl, Manfred and Braun, Martin and Wolz, E. and Wagner, W.},
title = {Cycloallene, 9 - 1-Phenyl-1-aza-3,4-cyclohexadien, das erste Isodihydropyridin: Erzeugung und Abfangreaktionen},
url = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-58714},
year = {1994},
abstract = {No abstract available},
subject = {Organische Chemie},
language = {de}
}
@article{GerstnerKemmerChristl1994,
author = {Gerstner, E. and Kemmer, R. and Christl, Manfred},
title = {Elektrophile Additionen an das Bicyclo[1.1.0]butan-System von Tricyclo[4.1.0.0\(^{2,7}\)]-heptan-Derivaten: Halogen-Elektrophile},
url = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-58700},
year = {1994},
abstract = {No abstract available},
subject = {Organische Chemie},
language = {de}
}
@article{ChristlGerstnerKemmeretal.1994,
author = {Christl, Manfred and Gerstner, E. and Kemmer, R. and Llewellyn, G. and Bentley, T. W.},
title = {Elektrophile Additionen an das Bicyclo[1.1.0]butan-System von 1-Phenyl- und 1-(4-Anisyl)tricyclo[4.1.0.0\(^{2,7}\)]heptan: S{\"a}ure-katalysierte Reaktionen mit Wasser und Methanol, Anlagerung von Essigs{\"a}ure und Oxymercurierung},
url = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-58696},
year = {1994},
abstract = {No abstract available},
subject = {Organische Chemie},
language = {de}
}
@article{BentleyNormanGerstneretal.1993,
author = {Bentley, T. W. and Norman, S. J. and Gerstner, E. and Kemmer, R. and Christl, Manfred},
title = {Solvolysis of Tricyclo[3.1.0.0\(^{2,6}\)]hex-3-yl and Bicyclo[2.1.1]hex-2-yl Sulfonates},
url = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-58689},
year = {1993},
abstract = {No abstract available},
subject = {Organische Chemie},
language = {en}
}
@article{FeineisSchwarzHegmannetal.1993,
author = {Feineis, E. and Schwarz, H. and Hegmann, J. and Christl, Manfred and Peters, K. and Peters, E.-M. and Schnering, H. G. von},
title = {Cycloadditionen von 6H-1,3,4-0xadiazin-6-onen (4,5-Diaza-α-pyronen), 13 - Diels-Alder-Reaktionen mit 6H-1,3,4-Oxadiazin-6-onen als Dienophil},
url = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-58673},
year = {1993},
abstract = {No abstract available},
subject = {Organische Chemie},
language = {de}
}
@article{ChristlLanzendoerferGroetschetal.1993,
author = {Christl, Manfred and Lanzend{\"o}rfer, U. and Gr{\"o}tsch, M. M. and Hegmann, J. and Ditterich, E. and H{\"u}ttner, G. and Peters, K. and Peters, E.-M. and Schnering, H. G. von},
title = {Cycloadditionen von 6H-1,3,4-0xadiazin-6-onen (4,5-Diaza-α-pyronen), 12 - Dieckmann-Kondensationen ohne Basen},
url = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-58665},
year = {1993},
abstract = {No abstract available},
subject = {Organische Chemie},
language = {de}
}
@article{ChristlMueller1993,
author = {Christl, Manfred and M{\"u}ller, H.},
title = {Induktiver Effekt, negative Hyperkonjugation und Gegenion sind nicht die Ursache der besonderen Eigenschaften des Bicyclo[3.2.1]octa-3,6-dien-2-yl-Anions. - Eine NMR-Studie mit phenylsubstituierten Modellen},
url = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-58655},
year = {1993},
abstract = {No abstract available},
subject = {Organische Chemie},
language = {de}
}
@article{HegmannDitterichHuettneretal.1992,
author = {Hegmann, J. and Ditterich, E. and H{\"u}ttner, G. and Christl, Manfred and Peters, K. and Peters, E.-M. and Schnering, H. G. von},
title = {δ-Chlor-δ-lactone aus γ-Oxoketenen},
url = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-58649},
year = {1992},
abstract = {No abstract available},
subject = {Organische Chemie},
language = {de}
}
@article{ChristlBraunMueller1992,
author = {Christl, Manfred and Braun, Martin and M{\"u}ller, Germar},
title = {1,2,4-Cyclohexatriene, an Isobenzene, and Bicyclo[4.4.0)deca-1,3,5,7,8-pentaene, an Isonaphthalene: Generation and Trapping Reactions},
url = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-58639},
year = {1992},
abstract = {No abstract available},
subject = {Organische Chemie},
language = {en}
}
@article{ChristlStanglJelinekFink1992,
author = {Christl, Manfred and Stangl, R. and Jelinek-Fink, H.},
title = {Zur Kenntnis der thermischen Umlagerung des Bicyclo[1.1.0]butan-Systems. Eine kinetische Studie des {\"U}bergangs von Tricyclo[4.1.0.0\(^{2,7}\)]heptanen in Bicyclo[3.2.0]hept-6-ene},
url = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-58623},
year = {1992},
abstract = {No abstract available},
subject = {Organische Chemie},
language = {de}
}
@article{StanglJelinekFinkChristl1992,
author = {Stangl, R. and Jelinek-Fink, H. and Christl, Manfred},
title = {Darstellung phenylsubstituierter Derivate des Tricyclo[4.1.0.0\(^{2,7}\)]heptans und des 1,2,3,4-Tetrahydro-1,2,3-methenonaphthalins},
url = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-58610},
year = {1992},
abstract = {No abstract available},
subject = {Organische Chemie},
language = {de}
}
@article{JelinekFinkChristlPetersetal.1991,
author = {Jelinek-Fink, H. and Christl, Manfred and Peters, K. and Peters, E.-M. and Schnering, H. G. von},
title = {Cycloallene, 7 : Ein Siebenringallen-Dimer: Darstellung aus einem 7,7-Dibromnorcaran-Derivat und Thermolyse},
url = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-58603},
year = {1991},
abstract = {No abstract available},
subject = {Organische Chemie},
language = {de}
}
@article{BentleyChristlNorman1991,
author = {Bentley, T. W. and Christl, Manfred and Norman, S. J.},
title = {Methanesulfonate/p-Nitrobenzoate and p-Toluenesulfonate/p-Nitrobenzoate Rate Ratios. Solvolyses of 1-Adamantyl and Benzhydryl Substrates},
url = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-58599},
year = {1991},
abstract = {No abstract available},
subject = {Organische Chemie},
language = {en}
}
@article{MarkgrafCortDavisetal.1991,
author = {Markgraf, J. H. and Cort, J. R. and Davis, H. A. and Lindeman, N. I. and Myers, C. R. and Kraft, A. and Christl, Manfred},
title = {Strained Heterocyclic Systems. 20. Basicities of Bicyclic Quinoxalines},
url = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-58584},
year = {1991},
abstract = {No abstract available},
subject = {Organische Chemie},
language = {en}
}
@article{ReuchleinKraftChristletal.1991,
author = {Reuchlein, H. and Kraft, A. and Christl, Manfred and Peters, K. and Peters, E.-M. and Schnering, H. G. von},
title = {Reaktionen von Bicyclo[2.1.1]hexenen mit 1,3,4-Oxadiazin-6-onen und dynamische Effekte einem in neungliedrigen, {\"u}berbr{\"u}ckten, α,β-unges{\"a}ttigten Enollacton},
url = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-58577},
year = {1991},
abstract = {No abstract available},
subject = {Organische Chemie},
language = {de}
}
@article{ChristlLanzendoerferGroetschetal.1990,
author = {Christl, Manfred and Lanzend{\"o}rfer, U. and Gr{\"o}tsch, M. M. and Ditterich, E. and Hegmann, J.},
title = {Cycloadditionen von 1,3,4-0xadiazin-6-onen (4,5-Diaza-alpha-pyronen), 9 - 6-Oxo-5-phenyl-1,3,4-oxadiazin-2-carbons{\"a}ure-methylester - Synthese und Reaktionen mit Norbornen, Norbornadien, Cyclopropenen, Cyclobuten und Benzvalen},
url = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-58569},
year = {1990},
abstract = {No abstract available},
subject = {Organische Chemie},
language = {de}
}
@article{ChristlReuchlein1990,
author = {Christl, Manfred and Reuchlein, H.},
title = {Synthesis and NMR Spectra of 2,3-Dihydro-1,3-methanoindene Derivatives and 1,2,3,5-Tetrahydro-1,3-methanopentalene},
url = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-58557},
year = {1990},
abstract = {No abstract available},
subject = {Organische Chemie},
language = {en}
}
@article{ChristlReuchlein1990,
author = {Christl, Manfred and Reuchlein, H.},
title = {Synthesen und NMR-Spektren von 2,3-Dihydro-1,3-methanoindenderivaten und 1,2,3,5-Tetrahydro-1,3-methanopentalen},
url = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-58549},
year = {1990},
abstract = {No abstract available},
subject = {Organische Chemie},
language = {de}
}
@article{KimChristlKochl1990,
author = {Kim, E. and Christl, Manfred and Kochl, J. K.},
title = {Charge-Transfer Cycloaddition of Homobenzvalene with Tetracyanoethylene},
url = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-58537},
year = {1990},
abstract = {The transient yellow color observed in the cycloaddition of homobenzvalene (HB) with tetracyanoethylene (TCNE) is associated with the charge-transfer complex [HB, TCNE). The deliberate photoexcitation of [HB,TCNE) affords a mixture of charge-transfer cycloadducts (1, 2, and 3) that differs from that obtained in thermal cycloaddition. The relationship of {HB t TCNE•) radical-ion pair (as the critical reactive intermediate in charge-transfer cycloaddition) to the activation process for thermal cycloaddition is discussed.},
subject = {Organische Chemie},
language = {en}
}
@article{LangHerzogStangletal.1990,
author = {Lang, R. and Herzog, C. and Stangl, R. and Brunn, E. and Braun, M. and Christl, Manfred and Peters, K. and Peters, E.-M. and Schnering, H. G. von},
title = {Reaktionen von Homobenzvalenen mit 4-Phenyl-3H-1,2,4-triazol-3,5(4H)-dion, Tetracyanethylen, Chlorsulfonylisocyanat und Schwefeldioxid. Einige konzertierte 1,4-Additionen an eine Vinylcyclopropan-Einheit},
url = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-58527},
year = {1990},
abstract = {No abstract available},
subject = {Organische Chemie},
language = {de}
}
@article{ChristlBraun1989,
author = {Christl, Manfred and Braun, Martin},
title = {Freisetzung und Abfangreaktionen von 1-Oxa-2,3-cyclohexadien},
url = {http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-58517},
year = {1989},
abstract = {Umsetzung von 6,6-Dichlor-2-oxabicyclo[3.1.0)hexan (4a) in Styrol mit n-Butyllithium lieferte neben Polystyrol und t-Chlor-1- pbenylhexan (6) in geringer Ausbeute die Tet~hydrocyclobutapyrane 5, die Abfangprodukte des aus 4a generierten t-Oxa-2,3- cyclobexadiens (3). Das unbest{\"a}ndige 6,6-Dibrom-2-oxabicyclo( J.l.O]hexan (4b) wurde bei -60°C erzeugt un~ bei -30°C mit Methyllithium in Gegenwart von Styrol umgesetzt, woraus die Produkte 5 mit 24\% Ausbeute hervorgingen. Als bei 20°C best{\"a}ndige Quelle f{\"u}r 3 erwies sich exo-6-Brom-e~o-6-fluor-2-oxabicyclo[ J.t.O]bexan (9), das aus 2,3-Dihydrofuran und Bromßuorcarben mit 25\% Ausbeute bereitet wurde. Behandlung von 9 in Styrol,