540 Chemie und zugeordnete Wissenschaften
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- time-dependent density functional theory (1)
- time-resolved optical spectroscopy (1)
- titanium (1)
- transient absorption spectroscopy (1)
- transiente Absorption (1)
- transiente Absorptionsspektroskopie (1)
- transition metal complexes (1)
- trap (1)
- truxenone (1)
- van der Waals Clustern (1)
- van der Waals clusters (1)
- verzögerte Fluoreszenz (1)
- vibrational spectroscopy (1)
- vier Wellen Mischen Spektroskopie (1)
- vinylidene complexes (1)
- wallpainting (1)
- warhead (1)
- weak coupling regime (1)
- xylylene (1)
- zeitabhängige Dichtefunktionaltheorie (1)
- zeitaufgelöste Spektroskopie (1)
- Übergangszustand (1)
- ätherische Öle (1)
- π-complex (1)
- π-conjugated systems (1)
Institute
- Institut für Physikalische und Theoretische Chemie (116) (remove)
Sonstige beteiligte Institutionen
ResearcherID
- B-1911-2015 (1)
- N-3741-2015 (1)
We investigate NCl\(_{3}\) and the NCl\(_{2}\) radical by photoelectron-photoion coincidence spectroscopy using synchrotron radiation. The mass selected threshold photoelectron spectrum (ms-TPES) of NCl\(_{3}\) is broad and unstructured due to the large geometry change. An ionization energy of 9.7±0.1 eV is estimated from the spectrum and supported by computations. NCl2 is generated by photolysis at 213 nm from NCl\(_{3}\) and its ms-TPES shows an extended vibrational progression with a 90 meV spacing that is assigned to the symmetric N−Cl stretching mode in the cation. An adiabatic ionization energy of 9.94 ± 0.02 eV is determined.
Twisted boron-based biradicals featuring unsaturated C\(_2\)R\(_2\) (R=Et, Me) bridges and stabilization by cyclic (alkyl)(amino)carbenes (CAACs) were recently prepared. These species show remarkable geometrical and electronic differences with respect to their unbridged counterparts. Herein, a thorough computational investigation on the origin of their distinct electrostructural properties is performed. It is shown that steric effects are mostly responsible for the preference for twisted over planar structures. The ground-state multiplicity of the twisted structure is modulated by the σ framework of the bridge, and different R groups lead to distinct multiplicities. In line with the experimental data, a planar structure driven by delocalization effects is observed as global minimum for R=H. The synthetic elusiveness of C\(_2\)R\(_2\)-bridged systems featuring N-heterocyclic carbenes (NHCs) was also investigated. These results could contribute to the engineering of novel main group biradicals.
We introduce a new approach to transient spectroscopy, fluorescence‐detected pump–probe (F‐PP) spectroscopy, that overcomes several limitations of traditional PP. F‐PP suppresses excited‐state absorption, provides background‐free detection, removes artifacts resulting from pump–pulse scattering, from non‐resonant solvent response, or from coherent pulse overlap, and allows unique extraction of excited‐state dynamics under certain conditions. Despite incoherent detection, time resolution of F‐PP is given by the duration of the laser pulses, independent of the fluorescence lifetime. We describe the working principle of F‐PP and provide its theoretical description. Then we illustrate specific features of F‐PP by direct comparison with PP, theoretically and experimentally. For this purpose, we investigate, with both techniques, a molecular squaraine heterodimer, core–shell CdSe/ZnS quantum dots, and fluorescent protein mCherry. F‐PP is broadly applicable to chemical systems in various environments and in different spectral regimes.
Die ersten Beispiele für Lewis-Basen-Addukte des Stammboraphosphaketens H\(_{2}\)B-PCO und ihre cyclischen Dimere wurden hergestellt. Eines dieser Addukte zeigt unter milden Bedingungen eine Decarbonylierung und anschließende Insertion des Phosphinidens in die B-C-Bindung eines Borols, was in der Bildung sehr seltener Beispiele für 1,2-Phosphaborinine, B,P-Isostere von Benzol, resultiert. Die starken Donoreigenschaften dieser 1,2-Phosphaborinine wurden durch die Synthese ihrer π-Komplexe mit Metallen der Gruppe 6 bestätigt.
Bei der Einelektronenreduktion eines durch eine cyclisches (Alkyl)(amino)carben (CAAC) stabilisierten Arylborylen-Carbonylkomplexes erfolgt die Bildung eines dimeren Borylketyl-Radikalanions, bedingt durch eine intramolekulare Arylmigration zum CO Kohlenstoffatom. Computergestützte Analyse liefert Hinweise auf eine radikalanionische [(CAAC)B(CO)Ar]\(^{.-}\) Zwischenstufe. Weiterführende Reduktion des entstandenen Komplexes liefert ein hoch nukleophiles (Boranyliden)methanolat.
The concepts of aromaticity and antiaromaticity have a long history, and countless demonstrations of these phenomena have been made with molecules based on elements from the p, d, and f blocks of the periodic table. In contrast, the limited oxidation‐state flexibility of the s‐block metals has long stood in the way of their participation in sophisticated π‐bonding arrangements, and truly antiaromatic systems containing s‐block metals are altogether absent or remain poorly defined. Using spectroscopic, structural, and computational techniques, we present herein the synthesis and authentication of a heterocyclic compound containing the alkaline earth metal beryllium that exhibits significant antiaromaticity, and detail its chemical reduction and Lewis‐base‐coordination chemistry.
Coherent two-dimensional (2D) optical spectroscopy has revolutionized our ability to probe many types of couplings and ultrafast dynamics in complex quantum systems. The dynamics and function of any quantum system strongly depend on couplings to the environment. Thus, studying coherent interactions for different environments remains a topic of tremendous interest. Here we introduce coherent 2D electronic mass spectrometry that allows 2D measurements on effusive molecular beams and thus on quantum systems with minimum system-bath interaction and employ this to identify the major ionization pathway of 3d Rydberg states in NO2. Furthermore, we present 2D spectra of multiphoton ionization, disclosing distinct differences in the nonlinear response functions leading to the ionization products. We also realize the equivalent of spectrally resolved transient-absorption measurements without the necessity for acquiring weak absorption changes. Using time-of-flight detection introduces cations as an observable, enabling the 2D spectroscopic study on isolated systems of photophysical and photochemical reactions.
Diese Dissertation beschäftigt sich mit der Exzitonendynamik molekularer Aggregate, die nach Mehrphotonen-Anregung auf ultrakurzer Zeitskala stattfindet. Hierbei liegt der Fokus auf der Charakterisierung der Exziton-Exziton-Annihilierung (EEA) mithilfe von zweidimensionaler optischer Spektroskopie fünfter Ordnung. Dazu werden zwei verschiedene Modellsysteme implementiert: Das elektronische Homodimer und das elektronische Homotrimer-Modell, wobei Letzteres eine Erweiterung des Dimer-Modells darstellt. Die Kopplung des quantenmechanischen Systems an die Umgebung wird mithilfe des Quantum-Jump-Ansatzes umgesetzt. Besonderes Interesse kommt der Analyse des Signals fünfter Ordnung in Abhängigkeit der Populationszeit T zu.
Anhand des Dimer-Modells als kleinstmögliches Aggregat lassen sich bereits gute Vorhersagen auch über das Verhalten größerer molekularer Aggregate treffen. Der Zerfall des oszillierenden Signals für lange Populationszeiten korreliert mit der EEA. Dies zeigt, dass die zweidimensionale optische Spektroskopie genutzt werden kann, um den Annihilierungsprozess zu charakterisieren. Innerhalb des Modells des Dimers wird weiterhin der Einfluss der Intraband-Relaxation untersucht. Zunehmende Intraband-Relaxation verhindert den Austausch zwischen den lokalen Zuständen, der essentiell für den Annihilierungsprozess ist, und die EEA wird blockiert.
Das elektronische Trimer-Modell erweitert das Dimer-Modell um eine Monomereinheit. Somit befinden sich die Exzitonen im Anschluss an die Anregung nicht mehr unvermeidlich nebeneinander. Es gibt somit eine Konfiguration, bei der sich die Exzitonen zunächst zueinander bewegen müssen, bevor die Startbedingung des Annihilierungsprozesses gegeben ist. Dieser zusätzliche Schritt wird auch Exzitonendiffusion genannt. Die Ergebnisse dieser Arbeit legen nahe, dass das erwartete Verhalten nur zu sehr kurzen Zeiten im Femtosekundenbereich auftritt und somit die Zeitskala der Exzitonendiffusion im Falle des Trimers nicht sichtbar wird. Es bedarf demnach eines größeren Modellsystems, bei dem sich der Effekt der zeitverzögert eintretenden EEA deutlich in der Zerfallsdynamik manifestieren kann.
We report infrared spectra of xylylene isomers in the gas phase, using free electron laser (FEL) radiation. All xylylenes were generated by flash pyrolysis. The IR spectra were obtained by monitoring the ion dip signal, using a IR/UV double resonance scheme. A gas phase IR spectrum of para‐xylylene was recorded, whereas ortho‐ and meta‐xylylene were found to partially rearrange to benzocyclobutene and styrene. Computations of the UV oscillator strength for all molecules were carried out and provde an explanation for the observation of the isomerization products.
Within this work, an additive and a subtractive QM/MM interface were implemented into CAST. The interactions between QM and MM system are described via electrostatic embedding. Link atoms are used to saturate dangling bonds originating from the separation of QM and MM system. Available energy evaluation methods to be combined include force fields (OPLSAA and AMBER), semi-empirical programs (Mopac and DFTB+), and quantum-chemical methods (from Gaussian, Orca, and Psi4). Both the additive and the subtractive interface can deal with periodic boundary conditions. The subtractive scheme was extended to enable QM/QM, three-layer, and multi-center calculations. Another feature only available within the subtractive interface is the microiteration procedure for local optimizations.
The novel QM/MM methods were applied to the investigation of the reaction path for the complex formation between rhodesain and K11777. Benchmark calculations show a very good agreement with results from Gaussian-ONIOM. When comparing the relative energies obtained with different options to a computation where the whole system was treated with the “QM method” DFTB3, the electrostatic embedding scheme with option “delM3” gives the best results. “delM3” means that atoms with up to three bonds distance to the QM region are ignored when creating the external charges. This is done in order to avoid a double counting of Coulomb interactions between QM and MM system. The embedding scheme for the inner system in a three-layer calculation, however, does not have a significant influence on the energies. The same is true for the choice of the coupling scheme: Whether the additive or the subtractive QM/MM interface is applied does not alter the results significantly. The choice of the QM region, though, proved to be an important factor. As can be seen from the comparison of two QM systems of different size, bigger is not always better here. Instead, one has to make sure not to separate important (polar) interactions by the QM/MM border.
After this benchmark study with singlepoint calculations, the various possibilities of CAST were used to approximate the solution of a remaining problem: The predicted reaction energy for the formation of the rhodesain-K11777 complex differs significantly depending on the starting point of the reaction path.
The reason for this is assumed to be an inadequate adjustment of the environment during the scans, which leads to a better stabilization of the starting structure in comparison to the final structure. The first approach to improve this adjustment was performing the relaxed scan with a bigger QM region instead of the minimal QM system used before. While the paths starting from the covalent complex do not change significantly, those starting from the non-covalent complex become more exothermic, leading to a higher similarity of the two paths. Nevertheless, the difference of the reaction energy is still around 15 kcal/mol, which is far from a perfect agreement. For this reason, Umbrella Samplings were run. Here, the adjustment of the environment is not done by local optimizations like in the scans, but by MD simulations. This has the advantage that the system can cross barriers and reach different local minima. The relative free energies obtained by Umbrella Samplings with suitable QM regions are nearly identical, independently of the starting point of the calculation. Thus, \(\Delta A\) evaluated by these computations can be assumed to reproduce the real energy change best. An MD simulation that was started from the transition state in order to mimic a “real-time” reaction indicates a very fast adjustment of the environment during the formation of the complex. This confirms that Umbrella Sampling is probably better suitable to describe the reaction path than a scan, where the environment can never move strong enough to leave the current local minimum.