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Titolo:
THE EFFECT OF WATER ON THE CLAISEN REARRANGEMENT OF ALLYL VINYL ETHER- THEORETICAL METHODS INCLUDING EXPLICIT SOLVENT AND ELECTRON CORRELATION
Autore:
GUEST JM; CRAW JS; VINCENT MA; 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:
Perkin transactions. 2
fascicolo: 1, , anno: 1997,
pagine: 71 - 74
SICI:
0300-9580(1997):1<71:TEOWOT>2.0.ZU;2-P
Fonte:
ISI
Lingua:
ENG
Soggetto:
TRANSITION STRUCTURES; AQUEOUS ACCELERATION; CONTINUUM; ENERGIES; MODEL; STATE;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Science Citation Index Expanded
Citazioni:
21
Recensione:
Indirizzi per estratti:
Citazione:
J.M. Guest et al., "THE EFFECT OF WATER ON THE CLAISEN REARRANGEMENT OF ALLYL VINYL ETHER- THEORETICAL METHODS INCLUDING EXPLICIT SOLVENT AND ELECTRON CORRELATION", Perkin transactions. 2, (1), 1997, pp. 71-74

Abstract

The effect of water on the Claisen rearrangement of allyl vinyl etheris modelled using both ab initio continuum and Monte Carlo simulationtechniques. The effect of electron correlation and electronic polarisation of the solute is included in both treatments. In the continuum calculations these effects are included directly in the quantum mechanical treatment, whilst in the classical simulations solute atomic charges that reflect: both correlation and polarisation are employed. The results of the calculations are used to predict both the barrier lowering and the kinetic isotope effects in aqueous solution. The role of both electron correlation, solute polarisation and the need to include explicit solvent molecules are all clearly identified by the results presented.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 27/11/20 alle ore 14:56:23