Heteroatom effects on allenic seven-membered ring X2C4H4C (X = CH, N, P, and As)

Autor:	Ehsan Fereyduni, Hana Shabrendi, Esmail Vessally
Rok vydání:	2014
Předmět:	Chemistry Heteroatom Enthalpy Order (ring theory) Ring (chemistry) C-4 Gibbs free energy law.invention Crystallography symbols.namesake Computational chemistry law symbols Carbine Singlet state Physical and Theoretical Chemistry
Zdroj:	Russian Journal of Physical Chemistry A. 88:965-969
ISSN:	1531-863X 0036-0244
DOI:	10.1134/s003602441406034x
Popis:	Stable configurations of seven-membered rings X2C4H4C (1X, X = CH, N, P, and As) in the singlet (s) and triplet (t) states are found at B3LYB/6-311++G** level of theory. Thermal energy gaps, ΔEs-t; enthalpy gaps, ΔHs-t; Gibbs free energy gaps, ΔGs-t, between the singlet and triplet states of 1X were estimated at the same level of theory. The ΔGs-t gap between the singlet and triplet states of 1X changes in the order: 1P > 1As > 1N, respectively.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::3e3fe273da5c7a62428088e7e36353af https://doi.org/10.1134/s003602441406034x Zobrazit plný text záznamu Full text from SpringerLink