Journal ArticleDOI
Theoretical determination of molecular structure and conformation. 16. Substituted cyclopropanes - an electron density model of substituent-ring interactions
Dieter Cremer,Elfi Kraka +1 more
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This article is published in Journal of the American Chemical Society.The article was published on 1985-06-01. It has received 102 citations till now. The article focuses on the topics: Ring (chemistry) & Gaussian orbital.read more
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Journal ArticleDOI
Description of electron delocalization via the analysis of molecular fields.
Journal ArticleDOI
Protein dynamics and electron transfer: Electronic decoherence and non-Condon effects
TL;DR: The autocorrelation function of the donor-acceptor tunneling matrix element for six Ru-azurin derivatives is computed and it is shown that for azurin, the correlation function is remarkably insensitive to tunneling pathway structure.
Journal ArticleDOI
Hauptgruppenelementanaloga von Carbenen, Olefinen und kleinen Ringen
TL;DR: In this article, the authors discuss the effect of the C-C-Doppelbindungsregel on the stability of cyclopropanalogen in the presence of homologe.
Book ChapterDOI
Chemical Implication of Local Features of the Electron Density Distribution
Elfi Kraka,Dieter Cremer +1 more
Journal ArticleDOI
Structure, energy, vibrational spectrum, and Bader's analysis of π⋯H hydrogen bonds and H −δ ⋯H +δ dihydrogen bonds
TL;DR: In this article, a vibrational analysis in the stretch frequencies of hydrogen bonds and dihydrogen bonds was revisited by means of calculations carried out by Density Functional Theory (DFT) and topological parameters derived from the classic treatise of the Quantum Theory of Atoms in Molecules (QTAIM).