Conformations of ethylbenzene (CH3CH2Ph). An ab initio study

Autor:	Salvatore J. Salpietro, Ödön Farkas, Pál Császár, Imre G. Csizmadia
Rok vydání:	1996
Předmět:	Ab initio Condensed Matter Physics Biochemistry Ethylbenzene Toluene chemistry.chemical_compound chemistry Computational chemistry Potential energy surface Electronic effect Physical chemistry Physical and Theoretical Chemistry Benzene Conformational isomerism Methyl group
Zdroj:	Journal of Molecular Structure: THEOCHEM. 367:25-31
ISSN:	0166-1280
DOI:	10.1016/s0166-1280(96)04578-2
Popis:	The potential energy surface (PES) of ethylbenzene has been studied as a two-rotor problem: E = f ( χ 1 , χ 2 ) where χ 1 and χ 2 are the rotational angles around the two CC bonds. The computed results of ethylbenzene are compared with similar data on F CH 2 Ph and CH 3 Ph. The results obtained allow for the following conclusions: 1. (i) in adddition to the well established global minimum χ 1 = 180 ° and χ 2 = 90 ° ethylbenzene has a second stable conformer, of higher energy, at χ 1 = 180 ° and χ 2 = 0 °; 2. (ii) in the global minimum the benzene ring is non-planar, and 3. (iii) the relative stability of ethylbenzene with respect to toluene is associated with a conformational readjustment, when going from toluene to ethylbenzene, rather than electronic effect associated with the methyl group.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::3047ecc9a0e3bc9e265822ae7301cfce https://doi.org/10.1016/s0166-1280(96)04578-2 Zobrazit plný text záznamu Full Text from ScienceDirect