Simple One-electron Invariants of Molecular Chirality

Autor:	Anatoliy V. Luzanov, Dmitry Nerukh
Rok vydání:	2006
Předmět:	Spectral theory Invariance principle Mathematical chemistry High Energy Physics::Lattice Applied Mathematics High Energy Physics::Phenomenology State vector Geometry General Chemistry Pseudoscalar Triple product Quantum mechanics Invariant (mathematics) Quantum Mathematics
Zdroj:	Journal of Mathematical Chemistry. 41:417-435
ISSN:	1572-8897 0259-9791
DOI:	10.1007/s10910-006-9087-8
Popis:	Pseudoscalar measures of electronic chirality for molecular systems are derived using the spectral moment theory applied to the frequency-dependent rotational susceptibility. In this scheme a one-electron chirality operator κ^ naturally emerges as a quantum counterpart of the triple scalar product, involving velocity, acceleration and second acceleration. Averaging κ^ over an electronic state vector gives rise to an additive chirality invariant (κ-index), considered as a quantitative measure of chirality. A simple computational technique for quick calculation of the κ-index is developed and various structural classes (cyclic hydrocarbons, cage-shaped systems, etc.) are studied. Reasonable behaviour of the chirality index is demonstrated. The chirality changes during the β-turn formation in Leu-Enkephalin is presented as a useful example of the chirality analysis for conformational transitions.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::3707ba0fb334e9a8d05776ab844ebc55 https://doi.org/10.1007/s10910-006-9087-8 Zobrazit plný text záznamu Full text from SpringerLink