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Titolo:
Angular group-induced bond alternation (AGIBA). Part 5 - Conformation dependence and additivity of the effect: structural studies of 3,5-dimethoxybenzaldehyde derivatives and related systems
Autore:
Krygowski, TM; Pindelska, E; Anulewicz-Ostrowska, R; Grabowski, SJ; Dubis, AT;
Indirizzi:
Univ Bialystok, Inst Chem, Bialystok, Poland Univ Bialystok Bialystok Poland Bialystok, Inst Chem, Bialystok, Poland Univ Warsaw, Dept Chem, PL-02093 Warsaw, Poland Univ Warsaw Warsaw Poland PL-02093 w, Dept Chem, PL-02093 Warsaw, Poland
Titolo Testata:
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
fascicolo: 6, volume: 14, anno: 2001,
pagine: 349 - 354
SICI:
0894-3230(200106)14:6<349:AGBA(P>2.0.ZU;2-Q
Fonte:
ISI
Lingua:
ENG
Soggetto:
AB-INITIO CALCULATIONS; KEKULE STRUCTURE CONTRIBUTIONS; MAGNETIC-PROPERTIES; MOLECULAR-STRUCTURE; BENZENE-RING; AROMATICITY; GEOMETRY; CRYSTAL;
Keywords:
AGIBA effect; ab initio calculations; methoxy substituent; formyl substituent; additivity of substituent effect;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
23
Recensione:
Indirizzi per estratti:
Indirizzo: Grabowski, SJ Univ Bialystok, Inst Chem, Al J Pilsudskiego 11-4, Bialystok, Poland Univ Bialystok Al J Pilsudskiego 11-4 Bialystok Poland and
Citazione:
T.M. Krygowski et al., "Angular group-induced bond alternation (AGIBA). Part 5 - Conformation dependence and additivity of the effect: structural studies of 3,5-dimethoxybenzaldehyde derivatives and related systems", J PHYS ORG, 14(6), 2001, pp. 349-354

Abstract

X-ray structure analysis of 3,4,5-trimethoxybenzadehyde and 3,5-dimethoxy-4-(1-bromoethoxy)benzaldehyde gave their molecular geometries which showed a vague AGIBA effect. To clarify the situation, nb initio optimizations at the MP2/6-31G**: level of theory of 12 conformers of 1,3,5-trimethoxy-, 1,3-dimethoxy-5-formy-1,3-diformyl-5-methoxy- and 1,3,5-triformylbenzene derivatives were carried out. The results support the occurrence of additive AGIBA effects, even if some weak interactions are possible between the methoxyand formyl groups. Copyright (C) 2001 John Wiley & Sons, Ltd.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 24/09/20 alle ore 10:07:24