TY  - JOUR
A1  - Kaupp, Martin
A1  - Zyubin, A. S.
A1  - Charkin, O. P.
A1  - Schleyer, P. v. R
T1  - Non-Empirical Calculation of the Structure and Stability of Borohydrides of Zinc, Cadmium and Mercury of the Types MBH4 and HMBH4
N2  - No abstract available
Y1  - 1993
U6  - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:bvb:20-opus-46339
ER  - 
TY  - JOUR
A1  - Kaupp, Martin
A1  - Schnering, Hans Georg von
T1  - Gaseous Mercury(IV) Fluoride, HgF\(_4\): An ab Initio Study
N2  - No abstract available
KW  - Anorganische Chemie
Y1  - 1993
U6  - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:bvb:20-opus-60038
ER  - 
TY  - JOUR
A1  - Kaupp, Martin
A1  - Schnering, Hans Georg von
T1  - Ab Initio Comparision of the (MX\(_2\))\(_2\) Dimers (m=Zn, Cd, Hg; X F, Cl, H), and Study of Relativistic Effects in Crystalline HgF\(_2\)
N2  - No abstract available
KW  - Anorganische Chemie
Y1  - 1994
U6  - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:bvb:20-opus-59971
ER  - 
TY  - JOUR
A1  - Kaupp, Martin
A1  - Schnering, Hans Georg von
T1  - Origin of the Unique Stability of Condensed-Phase Hg\(_2 ^{2+}\). An ab Initio Investigation of M\(^I\) and M\(^{II}\) Species (M= Zn, Cd, Hg)
N2  - No abstract available
KW  - Anorganische Chemie
Y1  - 1994
U6  - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:bvb:20-opus-59981
ER  - 
TY  - JOUR
A1  - Kaupp, Martin
A1  - Schnering, Hans Georg von
T1  - The Dominance of Linear 2-Coordination in Mercury Chemistry: Quasirelativistic and Nonrelativistic ab Initio Pseudopotential Study of (HgX\(_2\))\(_2\) (X=F, Cl, Br, I, H)
N2  - No abstract available
KW  - Anorganische Chemie
Y1  - 1994
U6  - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:bvb:20-opus-59995
ER  - 
TY  - JOUR
A1  - Wissing, Elmo
A1  - Kaupp, Martin
A1  - Boersma, Jaap
A1  - Spek, Anthony L.
A1  - Koten, Gerard van
T1  - Alkylation Reactions of Dialkylzinc Compounds with 1,4- Diaza- 1,3-butadienes: Cationic and radical Anionic Organozinc Intermediates. Molecular Structure of the Cationic Organozinc Species [MeZn(t-BuN=CHCH=N-t-Bu)]O\(_3\)SCF\(_3\) and Me\(_2\)Zn(bpy)(bpy = 2,2' -Bipyridine)
N2  - No abstract available
KW  - Anorganische Chemie
Y1  - 1994
U6  - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:bvb:20-opus-60008
ER  - 
TY  - JOUR
A1  - Kaupp, Martin
A1  - Dolg, Michael
A1  - Stoll, Hermann
A1  - Schnering, Hans Georg von
T1  - Oxidation State +IV in Group 12 Chemistry : Ab Initio Study of Zinc(IV), Cadmium(IV), and Mercury(IV) Fluorides
N2  - No abstract available
KW  - Anorganische Chemie
Y1  - 1994
U6  - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:bvb:20-opus-60018
ER  - 
TY  - JOUR
A1  - Kaupp, Martin
A1  - Schnering, Hans Georg von
T1  - Molekulares Quecksilber(IV)-fluorid, HgF\(_4\): eine ab-initio-Untersuchung
N2  - No abstract available
KW  - Anorganische Chemie
Y1  - 1993
U6  - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:bvb:20-opus-60021
ER  - 
TY  - JOUR
A1  - Kaupp, Martin
A1  - Schleyer, Paul von Rague
T1  - The Peculiar Coordination of Brium: Ab Initio Study of the Molecular and Electronic Structures of the Group 2 Dihydride Dimers M\(_2\)H\(_4\) (M=Mg, Ca, Sr, Ba)
N2  - No abstract available
KW  - Anorganische Chemie
Y1  - 1993
U6  - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:bvb:20-opus-60048
ER  - 
TY  - JOUR
A1  - Lambert, Christoph
A1  - Kaupp, Martin
A1  - Schleyer, Paul von Rague
T1  - “Inverted” Sodium-Lithium Electronegativity: Polarity and Metalation Energies of Organic and Inorganic Alkali-Metal Compounds
N2  - No abstract available
KW  - Anorganische Chemie
Y1  - 1993
U6  - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:bvb:20-opus-60054
ER  - 
TY  - JOUR
A1  - Kaupp, Martin
A1  - Schleyer, Paul von Rague
T1  - Ab Initio Study of Structures and Stabilities of Substituted Lead Compounds. Why is Inorganic Lead Chemistry Dominated by Pb\(^{II}\) but Organolead Chemistry by Pb\(^{IV}\)?
N2  - No abstract available
KW  - Anorganische Chemie
Y1  - 1993
U6  - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:bvb:20-opus-60069
ER  - 
TY  - JOUR
A1  - Kaupp, Martin
A1  - Schleyer, Paul von Rague
A1  - Stoll, Hermann
T1  - Model CaH\(_2\)(L) and CaF\(_2\)(L) Complexes (L = Ne, Ar, Kr, Xe, CO, N\(_2\)): Consequences of Interactions between "Inert-Gas" Ligands and Floppy Molecules
N2  - No abstract available
KW  - Anorganische Chemie
Y1  - 1992
U6  - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:bvb:20-opus-60078
ER  - 
TY  - JOUR
A1  - Kaupp, Martin
A1  - Charkin, Oleg P.
A1  - Schleyer, Paul von Rague
T1  - The Ions MCp\(^{2+}\) (M = Sc, La): Significantly Bent Sandwich Species
N2  - No abstract available
KW  - Anorganische Chemie
Y1  - 1992
U6  - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:bvb:20-opus-60082
ER  - 
TY  - JOUR
A1  - Kaupp, Martin
A1  - Schleyer, Paul von Rague
A1  - Dolg, Michael
A1  - Stoll, Hermann
T1  - The Equilibrium Structures of Monomeric Group 2 and Lanthanide(II) Metallocenes MCp2 (M = Ca, Sr, Ba, Sm, Eu, Yb) Studied by ab Initio Calculations
N2  - No abstract available
KW  - Anorganische Chemie
Y1  - 1992
U6  - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:bvb:20-opus-60139
ER  - 
TY  - JOUR
A1  - Schleyer, Paul von Rague
A1  - Kaupp, Martin
A1  - Hampel, Frank
A1  - Bremer, Matthias
A1  - Mislow, Kurt
T1  - Relationships in the Rotational Barriers of Group 14 Ethane Congeners H\(_3\)X-YH\(_3\) (X, Y = C, Si, Ge, Sn, Pb). Comparisons of ab Initio Pseudopotential and All-Electron Results
N2  - No abstract available
KW  - Anorganische Chemie
Y1  - 1992
U6  - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:bvb:20-opus-60147
ER  - 
TY  - JOUR
A1  - Kaupp, Martin
A1  - Schleyer, Paul. von Rague
A1  - Stoll, Hermann
A1  - Preuss, Heinzwerner
T1  - The Question of bending of the Alkaline Earth Dihalides MX\(_2\) (M = Be, Mg, Ca, Sr, Ba; X = F, C1, Br, I). An ab Initio Pseudopotential Study
N2  - No abstract available
KW  - Anorganische Chemie
Y1  - 1991
U6  - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:bvb:20-opus-60166
ER  - 
TY  - JOUR
A1  - Kaupp, Martin
A1  - Stoll, Hermann
A1  - Preuss, Heinzwerner
A1  - Kaim, Wolfgang
A1  - Stahl, Thomas
A1  - van Koten, Gerard
A1  - Wissing, Elmo
A1  - Smeets, Wilberth J. J.
A1  - Spek, Anthony L.
T1  - Theoretical and Experimential Study of Diamagnetic and Paramagnetic Products from Thermal and Light-Induced Alkyl Transfer between Zinc or Magnesium Dialkyls and 1,4-Diaza-1,3-butadiene Substrates
N2  - No abstract available
KW  - Anorganische Chemie
Y1  - 1991
U6  - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:bvb:20-opus-60173
ER  - 
TY  - JOUR
A1  - Kaupp, Martin
A1  - Schleyer, Paul von Rague
T1  - Struktur- und Stabilitätstrends bei Fluor(methyl)plumbanen
N2  - No abstract available
KW  - Anorganische Chemie
Y1  - 1992
U6  - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:bvb:20-opus-60091
ER  - 
TY  - JOUR
A1  - Kaupp, Martin
A1  - Schleyer, Paul von Rague
T1  - The Structure and Stability Trends Fluoro(methyl)plumbanes
N2  - No abstract available
KW  - Anorganische Chemie
Y1  - 1992
U6  - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:bvb:20-opus-60105
ER  - 
TY  - JOUR
A1  - Kaupp, Martin
A1  - Schleyer, Paul von Rague
T1  - Do Low-Coordinated Group 1-3 cations M\(^n\) \(^+\)L\(_m\) (Mn\(^+\) = K\(^+\), Rb\(^+\), Cs\(^+\), Ca\(^{2+}\), Sr\(^{2+}\), Ba\(^{2+}\), Sc\(^{3+}\), Y\(^{3+}\), La\(^{3+}\); L = NH\(_3\), H\(_2\)0, HF; m = 1-3) with a Formal Noble-Gas Electron Configuration Favor Regular or "Abnormal" Shapes?
N2  - No abstract available
KW  - Anorganische Chemie
Y1  - 1992
U6  - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:bvb:20-opus-60111
ER  - 
TY  - JOUR
A1  - Mösges, Gabriele
A1  - Hampel, Frank
A1  - Kaupp, Martin
A1  - Schleyer, Paul von Rague
T1  - Experimental and Theoretical studies of Alkaline earth and Alkali Metal Coordination: X-ray crystal structures of Calcium, Strontium, and Barium Carbazoles and ab Initio Model calculations
N2  - No abstract available
KW  - Anorganische Chemie
Y1  - 1992
U6  - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:bvb:20-opus-60127
ER  - 
TY  - JOUR
A1  - Kaupp, Martin
A1  - Schleyer, Paul. von Rague
T1  - The Structural Variations of Monomeric Alkaline Earth MX\(_2\)-Compounds (M = Ca, Sr, Ba; X = Li, BeH, BH\(_2\), CH\(_3\), NH\(_2\),OH, F). An ab Initio Pseudopotential Study
N2  - No abstract available
KW  - Anorganische Chemie
Y1  - 1992
U6  - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:bvb:20-opus-60152
ER  - 
TY  - JOUR
A1  - Kaupp, Martin
A1  - Schleyer, P. v. R.
A1  - Stoll, H.
A1  - Preuss, H.
T1  - Pseudopotential Approaches to Ca, Sr and Ba Hybrides. Why are some Alkaline Earth MX\(_2\) Compounds Bent?
N2  - Quasirelativistic and nonrelativistic lo-valence-electronp seudopotentialsf or Ca, Sr, and Ba are presented. Results of calculations with 6s6p5d basis sets for MH, MH\(^+\) , and MH\(_2\), are compared with all-electron and 2-valence-electron pseudopotential calculations with and , without core-polarization potentials. The lo-valence-electron pseudopotential approach agrees well with all-electron calculations. It circumvents problems for the 2-valence-electron pseudopotentials arising from an incomplete separation of valence and subvalence shells in polar molecular systems due to strongly contracted occupied (n - 1 )-d orbitals. All higherlevel calculations show SrH\(_2\) and BaII\(_2\), to be bent with angles of - 140° and 120°, respectively, while CaH\(_2\) is linear with a flat potential-energy surface for the bending motion. The use of a core-polarization potential together with the 2-valence-electronp seudopotentiala pproach allows an investigation of the relative importance of core-polarization vs direct d-orbital bonding participation as reasons for the bent structures. The calculations strongly suggest that both contribute to the bending in SrH\(_2\) and BaII\(_2\). Even at the Hartree-Fock level of theory lovalence- electronp seudopotentialc alculations given reasonablea nglesw hen the potentialenergy surface is not exceedingly flat, and only moderately contracted basis sets including both compact d functions and diffuse p functions are used. The effect of core-valence correlation and the importance off functions also are discussed.
KW  - Chemie
Y1  - 1991
U6  - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:bvb:20-opus-31646
ER  - 
TY  - JOUR
A1  - Kaupp, Martin
A1  - Stoll, H.
A1  - Preuss, H.
T1  - Pseudopotential Calculations for Methyl Compounds of Zinc and Magnesium
N2  - Pseudopotentials and valence basis sets to be used in calculations for organometallic compounds of zinc and magnesium have been tested in calculations for the M(CH\(_3\))\(_n\) (M = Zn, Mg; n = 1,2) molecules. Valence correlation effects are treated at the SDCI and CEPA levels. The capability of a polarization potential on zinc to account for the valence shell contracting effect of core valence correlation is studied. Properties considered are geometries, force constants, Mulliken populations, ionization potentials, atomization, and binding energies. Differences in bonding between the two dimethyl compounds are discussed.
KW  - Zink
KW  - Magnesium
Y1  - 1990
U6  - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:bvb:20-opus-46194
ER  - 
TY  - JOUR
A1  - Paprocki, Valerie
A1  - Hrobárik, Peter
A1  - Harriman, Katie L. M.
A1  - Luff, Martin S.
A1  - Kupfer, Thomas
A1  - Kaupp, Martin
A1  - Murugesu, Muralee
A1  - Braunschweig, Holger
T1  - Ein neutrales 1,4‐Diborabenzol als \(\pi\)‐Ligand in Actinoidkomplexen
JF  - Angewandte Chemie
N2  - Die \(\pi\)-Koordination von Aren- und anionischen Heteroarenliganden ist ein allgegenwärtiges Strukturmotiv in der metallorganischen Chemie der d- und f-Block-Elemente. Im Gegensatz dazu sind vergleichbare \(\pi\)-Wechselwirkungen neutraler Heteroarene, darunter auch solche neutraler, aromatischer Borheterocyclen, für den f-Block weit weniger verbreitet, was z. T. mit einer geringeren Effektivität der Metall-zu-Ligand-Rückbindung in Zusammenhang gebracht werden kann. Für die Actinoide sind π-Komplexe mit neutralen Heteroarenliganden sogar gänzlich unbekannt. Durch Ausnutzung der außergewöhnlichen \(\pi\)-Donorstärke eines 1,4-Diborabenzols ist es uns nun gelungen, eine Reihe stabiler π-Halbsandwichkomplexe des Thoriums(IV) und des Urans(IV) über einen erstaunlich einfachen Zugang zu generieren: Umsetzung eines 1,4-Diborabenzols mit ThCl\(_{4}\)(dme)\(_{2}\) bzw. UCl\(_{4}\) in Gegenwart einer Lewis-Base. Hierdurch konnten die ersten Beispiele für Actinoidkomplexe mit einem neutralen Borheterocyclus als Sandwich-artigem Liganden erhalten werden. Laut experimentellen und theoretischen Studien ist die starke Actinoid-Heteroaren-Wechselwirkung in diesen Molekülen im Wesentlichen von elektrostatischer Natur. Der kovalente Hauptbeitrag wird hingegen von der Ligand-zu-Metall-\(\pi\)-Wechselwirkung geleistet, während \(\pi\)/δ-Rückbindungsanteile kaum eine Rolle spielen.
KW  - Actinoide
KW  - Bindungsverhältnisse
KW  - Bor
KW  - Heterocyclen
KW  - \(\pi\)-Komplexe
Y1  - 2020
U6  - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:bvb:20-opus-218181
VL  - 132
IS  - 31
SP  - 13209
EP  - 13216
ER  -