Zobrazeno 1 - 10
of 110
pro vyhledávání: '"Georg Hohlneicher"'
Autor:
Lars Packschies, Georg Hohlneicher
Publikováno v:
Tetrahedron Letters. 48:6429-6433
Differences in nucleus–electron attraction compared to acyclic compounds are not related to ring or Baeyer strain. They result from interaction imbalances in the underlying reactions.
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 802:45-52
We investigated the influence of peripheral ethyl substituents on the relative stability of the Z and E isomers of octaethylisoporphycene 1a using calculations at DFT level. Compared to the parent compound isoporphycene (1), for which the Z isomer is
Autor:
Georg Hohlneicher, Emanuel Vogel, Martin Michels, Maurice Gross, Jean-Paul Gisselbrecht, Jennifer A. Wytko, Jordi Bley-Escrich, Dominik Bremm, Johann Lex
Publikováno v:
Chemistry - A European Journal. 9:5636-5642
In the present work the effect of spiroconjugation on the electronic spectrum of the recently synthesized metal complex hexadecaethylspirodicorrolato-dinickel(II) (5) (the corrole units in 5 are isoforms) is investigated. To have a suitable reference
Autor:
Johannes Weber, Georg Hohlneicher
Publikováno v:
Molecular Physics. 101:2125-2144
The method of Sharp and Rosenstock for the calculation of Franck—Condon factors (J. chem. Phys. 41, 3453 (1964)) is revised. A few errors in the original contribution and in several subsequent papers are corrected. Explicit formulae for 141 FC fact
Autor:
Haijun Jiao, Paul von Ragué Schleyer, Michał K. Cyrański, Georg Hohlneicher, Tadeusz M. Krygowski
Publikováno v:
Tetrahedron. 59:1657-1665
The stability of a set of 105 five-membered π-electron systems (involving aromatic, non-aromatic and anti-aromatic species) was evaluated using six isodesmic reactions of which two belong to the subclass of homodesmotic reactions, which are based on
Publikováno v:
Corrosion Science. 45:575-595
The chemical composition and the thickness of surface layers on MC-Alloy and Alloy 33 samples after exposure to air and to different liquid environments were investigated using angular resolved X-ray photoelectron spectroscopy in combination with sca
Publikováno v:
Physical Chemistry Chemical Physics. 3:5393-5407
The intensity distributions for the optical transitions S0 → S1 and S1 → S0 and the electron impact induced transitions S0 → Tn (n = 1–3) were calculated using quantum dynamical methods. The problem was analyzed in three degrees of freedom, t
Publikováno v:
Zeitschrift für anorganische und allgemeine Chemie. 627:1157-1164
X-ray photoelectron and x-ray excited Auger spectra were measured for the intermetallic compounds LiMGa2 and Li2MGa (M = Rh, Pd, Ir, Pt). The valence band spectra exhibit characteristic differences in the location of the M d-band between group 9 elem
Publikováno v:
Chemical Physics. 264:275-318
Vertical excitation energies are calculated for the valence and Rydberg states of p-benzoquinone using the CASSCF and LS–CASPT2 methods. Singlet as well as triplet states are considered. Optimized geometries and adiabatic excitation energies are de
Autor:
Georg Hohlneicher, Lydia Drews-Nicolai
Publikováno v:
Journal of Alloys and Compounds. 316:1-17
The electronic structure of the ternary intermetallic compounds A2MX and AMX2 (A=Li; M=Rh, Pd, Ir, Pt; X=Al, Ga, In) was investigated by density-functional theory within the local density approximation. The band structures and the chemical binding we