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Titolo:
EXPLORATION OF THE MECHANISM OF THE OXIDATION OF SULFUR-DIOXIDE AND BISULFITE BY HYDROGEN-PEROXIDE IN WATER CLUSTERS USING AB-INITIO METHODS
Autore:
VINCENT MA; PALMER IJ; HILLIER IH; AKHMATSKAYA E;
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 the American Chemical Society
fascicolo: 14, volume: 120, anno: 1998,
pagine: 3431 - 3439
SICI:
0002-7863(1998)120:14<3431:EOTMOT>2.0.ZU;2-5
Fonte:
ISI
Lingua:
ENG
Soggetto:
MOLECULAR-ORBITAL METHODS; GAUSSIAN-TYPE BASIS; BASIS-SETS; PHOTOCHEMICAL FORMATION; EQUILIBRIUM STRUCTURE; ORGANIC-MOLECULES; DENSITY; COMPLEX; ACID; POTENTIALS;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
46
Recensione:
Indirizzi per estratti:
Citazione:
M.A. Vincent et al., "EXPLORATION OF THE MECHANISM OF THE OXIDATION OF SULFUR-DIOXIDE AND BISULFITE BY HYDROGEN-PEROXIDE IN WATER CLUSTERS USING AB-INITIO METHODS", Journal of the American Chemical Society, 120(14), 1998, pp. 3431-3439

Abstract

Mechanisms for the oxidation of sulfur dioxide and bisulfite by hydrogen peroxide in water droplets have been explored using ab initio electronic structure methods. The large barriers that are found for bimolecular reactions are considerably reduced upon the inclusion of explicit water molecules, which provide a proton shuttle mechanism to facilitate the reaction. Further solvation of these clusters, either by a continuum model or by explicit water molecules modeled classically, has little effect on the reaction energetics. The transition state for reaction of bisulfite and hydrogen peroxide effectively involves SO2 and OH-, thus leading to acid catalysis for this reaction, analogous to theoxygen exchange in bisulfite in aqueous solution. The possibility of direct formation of sulfur(VI) species in a single step is less likelyon energetic grounds.

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Documento generato il 04/12/20 alle ore 05:38:29