Catalogo Articoli (Spogli Riviste)

OPAC HELP

Titolo:
Angular group induced bond alternation (AGIBA). Part VI - Competition between the AGIBA and through resonance effects
Autore:
Pindelska, E; Krygowski, TM; Anulewicz-Ostrowska, R; Cyranski, MK; Nowacki, J;
Indirizzi:
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: 11, volume: 14, anno: 2001,
pagine: 764 - 769
SICI:
0894-3230(200111)14:11<764:AGIBA(>2.0.ZU;2-Q
Fonte:
ISI
Lingua:
ENG
Soggetto:
AB-INITIO CALCULATIONS; KEKULE STRUCTURE CONTRIBUTIONS; MOLECULAR-STRUCTURE; BENZENE-RING; DERIVATIVES; SYSTEMS; CRYSTAL; GEOMETRY;
Keywords:
substituent effect; AGIBA effect; ab initio DFT; x-ray;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
29
Recensione:
Indirizzi per estratti:
Indirizzo: Krygowski, TM Univ Warsaw, Dept Chem, Pasteura 1, PL-02093 Warsaw, Poland Univ Warsaw Pasteura 1 Warsaw Poland PL-02093 arsaw, Poland
Citazione:
E. Pindelska et al., "Angular group induced bond alternation (AGIBA). Part VI - Competition between the AGIBA and through resonance effects", J PHYS ORG, 14(11), 2001, pp. 764-769

Abstract

Analysis of the molecular geometry of three experimental model compounds, 2,3-dimethyl-p-anisaldehyde, 2,5-dimethyl-p-anisaldoxiiiie and 2,3-dimethyl-p-anisaldoxime, and eight compounds (p-nitrosoaniline, p-nitroanisole and two conformers each of p-nitrosoanisole, p-anisaldehyde and p-anisaldimide)whose molecular geometry was obtained by optimization at the B3LYP/6-311G** level of theory, where both the AGIBA and through resonance effects were present, led to the conclusion that the competition between these effects does not reduce any of them significantly. 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 30/09/20 alle ore 12:27:48