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Titolo:
AN AB-INITIO STUDY OF THE STRUCTURE AND ENERGETICS OF THE BISULFITE ION IN THE GAS-PHASE AND IN AQUEOUS-SOLUTION
Autore:
VINCENT MA; PALMER IJ; HILLIER IH;
Indirizzi:
UNIV MANCHESTER,DEPT CHEM,OXFORD RD MANCHESTER M13 9PL LANCS ENGLAND UNIV MANCHESTER,DEPT CHEM MANCHESTER M13 9PL LANCS ENGLAND
Titolo Testata:
Journal of molecular structure. Theochem
fascicolo: 1, volume: 394, anno: 1997,
pagine: 1 - 9
SICI:
0166-1280(1997)394:1<1:AASOTS>2.0.ZU;2-P
Fonte:
ISI
Lingua:
ENG
Soggetto:
CORRELATED MOLECULAR CALCULATIONS; GAUSSIAN-BASIS SETS; HYDROGEN-PEROXIDE; SULFUR-DIOXIDE; PHOTOCHEMICAL FORMATION; ORGANIC-MOLECULES; ORBITAL METHODS; LOW PH; OXIDATION; WATER;
Keywords:
BISULFITE; SOLVATION; VIBRATIONAL FREQUENCY; NMR CHEMICAL SHIFT;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
50
Recensione:
Indirizzi per estratti:
Citazione:
M.A. Vincent et al., "AN AB-INITIO STUDY OF THE STRUCTURE AND ENERGETICS OF THE BISULFITE ION IN THE GAS-PHASE AND IN AQUEOUS-SOLUTION", Journal of molecular structure. Theochem, 394(1), 1997, pp. 1-9

Abstract

Ab initio molecular orbital methods, employing large basis sets and the MP2, B3LYP and BD(T) correlation approaches, have been used to study the two low energy isomers of bisulfite (HSO3-) in the gas phase andin aqueous solution. Explicit solvation is found to be essential to predict the correct order of isomer stability and yields an excellent prediction of the relative energies of the C-1 and C-3v forms. The effect of explicit solvent on molecular geometry must be included to allowaccurate prediction of the observed NMR shifts, which are calculated using the GIAO method. The vibrational frequencies are also calculated. The results of our study are discussed in terms of the role of bisulfite in the atmospheric oxidation of SO2. (C) 1997 Elsevier Science B.V.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 04/12/20 alle ore 06:13:50