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Titolo:
Do nitrogen-containing oxocarbons exist? Predictions of their stability and aromaticity
Autore:
Morao, I; Vincent, MA; Hillier, IH;
Indirizzi:
Univ Manchester, Dept Chem, Manchester M13 9PL, Lancs, England Univ Manchester Manchester Lancs England M13 9PL M13 9PL, Lancs, England
Titolo Testata:
JOURNAL OF PHYSICAL CHEMISTRY A
fascicolo: 47, volume: 105, anno: 2001,
pagine: 10689 - 10693
SICI:
1089-5639(20011129)105:47<10689:DNOEPO>2.0.ZU;2-Z
Fonte:
ISI
Lingua:
ENG
Soggetto:
RING CURRENT MODEL; BASIS-SETS; ANNULENES; CH;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
27
Recensione:
Indirizzi per estratti:
Indirizzo: Hillier, IH Univ Manchester, Dept Chem, Oxford Rd, Manchester M13 9PL, Lancs, England Univ Manchester Oxford Rd Manchester Lancs England M13 9PL and
Citazione:
I. Morao et al., "Do nitrogen-containing oxocarbons exist? Predictions of their stability and aromaticity", J PHYS CH A, 105(47), 2001, pp. 10689-10693

Abstract

Density functional theory has been used to investigate the structure, stability and aromaticity of a series of nitrogen-containing oxocarbons, which are related to CnOn2- (n = 3-6). We have identified a large number of minimum-energy species which might be synthesized and calculated their aromaticity using the nucleus-independent chemical shift method of Schleyer. Successive substitution of carbon by nitrogen reduces their stability, as reflected in the calculated bond orders and dissociation energies. In general, there is no close correlation between the stability and pi -aromaticity of the species studied.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 04/12/20 alle ore 06:10:35