Catalogo Articoli (Spogli Riviste)

OPAC HELP

Titolo:
CONFORMATIONS OF ETHYLBENZENE (CH3-CH2-PH) - AN AB-INITIO STUDY
Autore:
FARKAS O; SALPIETRO SJ; CSASZAR P; CSIZMADIA IG;
Indirizzi:
LORAND EOTVOS UNIV,DEPT ORGAN CHEM,POB 32 H-1518 BUDAPEST 112 HUNGARY WAYNE STATE UNIV,DEPT CHEM DETROIT MI 48202 UNIV TORONTO,DEPT CHEM TORONTO ON M5S 1A1 CANADA ST PATRICKS SECONDARY SCH TORONTO ON M4J 1G3 CANADA APOTEX RES INC,FINE CHEM DIV TORONTO ON M9L 1N9 CANADA
Titolo Testata:
Journal of molecular structure. Theochem
, volume: 367, anno: 1996,
pagine: 25 - 31
SICI:
0166-1280(1996)367:<25:COE(-A>2.0.ZU;2-2
Fonte:
ISI
Lingua:
ENG
Soggetto:
CONVERGENCE ACCELERATION; OPTIMIZATION; ROTATION; BOND;
Keywords:
AB INITIO CALCULATION; BENZENE RING; BENZYLFLUORIDE; CONFORMATIONAL ANALYSIS; ETHYLBENZENE; STABILIZATION; TOLUENE; PLANARITY;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
30
Recensione:
Indirizzi per estratti:
Citazione:
O. Farkas et al., "CONFORMATIONS OF ETHYLBENZENE (CH3-CH2-PH) - AN AB-INITIO STUDY", Journal of molecular structure. Theochem, 367, 1996, pp. 25-31

Abstract

The potential energy surface (PES) of ethylbenzene has been studied as a two-rotor problem: E = f(chi(1), chi(2)), where chi(1) and chi(2) are the rotational angles around the two C-C bonds. The computed results of ethylbenzene are compared with similar data on F-CH2-Ph and CH3-Ph. The results obtained allow for the following conclusions: (i) in adddition to the well established global minimum chi(1) = 180 degrees and chi(2) = 90 degrees ethylbenzene has a second stable conformer, of higher energy, at chi(1) = 180 degrees and chi(2) = 0 degrees; (ii) inthe global minimum the benzene ring is non-planar, and (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.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 24/09/20 alle ore 11:14:25