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Titolo:
ANGULAR-GROUP-INDUCED BOND ALTERNATION .1. ORIGIN OF THE EFFECT FROM AB-INITIO CALCULATIONS
Autore:
KRYGOWSKI TM; WISIOROWSKI M; HOWARD ST; STOLARCZYK LZ;
Indirizzi:
UNIV WARSAW,DEPT CHEM,PASTEURA 1 PL-02093 WARSAW POLAND UNIV WALES COLL CARDIFF,DEPT CHEM CARDIFF CF1 3TB S GLAM WALES
Titolo Testata:
Tetrahedron
fascicolo: 38, volume: 53, anno: 1997,
pagine: 13027 - 13036
SICI:
0040-4020(1997)53:38<13027:ABA.OO>2.0.ZU;2-N
Fonte:
ISI
Lingua:
ENG
Soggetto:
KEKULE STRUCTURE CONTRIBUTIONS; PI-ELECTRON SYSTEMS; PHYSICOCHEMICAL PROPERTIES; CONJUGATED MOLECULES; CRYSTAL-STRUCTURE; BENZENE-RING; DERIVATIVES; GEOMETRY; CYCLOPROPABENZENE; DENSITIES;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
38
Recensione:
Indirizzi per estratti:
Citazione:
T.M. Krygowski et al., "ANGULAR-GROUP-INDUCED BOND ALTERNATION .1. ORIGIN OF THE EFFECT FROM AB-INITIO CALCULATIONS", Tetrahedron, 53(38), 1997, pp. 13027-13036

Abstract

It is shown that an angular group -XY attached to the benzene ring causes bond length alternation within the ring. This angular-group-induced bond alternation (AGIBA) effect is studied in several mono-substituted benzene derivatives by means of the ob initio calculations. Different alternation patterns are found for angular groups of the -X-Y and -X=Y types. The origin of the AGIBA effect is traced to a competing influence of through-space-pi-electron interactions and a rehybridization effect at the substituted carbon atom. The AGIBA effect is shown to be strongly conformation dependent. (C) 1997 Elsevier Science Ltd.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 23/09/20 alle ore 08:43:49