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Titolo:
THEORETICAL AND EXPERIMENTAL STUDIES OF THE BARRIER TO AMINE ROTATIONIN CREATININE - INFLUENCE OF SOLVATION MODELS AND EXPLICIT SOLVATION
Autore:
CRAW JS; HILLIER IH; MORRIS GA; VINCENT MA;
Indirizzi:
ASTRA CHARNWOOD,DEPT PHYS CHEM,BAKEWELL RD LOUGHBOROUGH LE11 0RH LEICS ENGLAND UNIV MANCHESTER,DEPT CHEM MANCHESTER M13 9PL LANCS ENGLAND
Titolo Testata:
Molecular physics
fascicolo: 3, volume: 92, anno: 1997,
pagine: 421 - 427
SICI:
0026-8976(1997)92:3<421:TAESOT>2.0.ZU;2-N
Fonte:
ISI
Lingua:
ENG
Soggetto:
INTERNAL-ROTATION; BASIS-SETS; ABINITIO; CONTINUUM; FORMAMIDE; EXCHANGE; SOLVENT; COMPLEX;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
21
Recensione:
Indirizzi per estratti:
Citazione:
J.S. Craw et al., "THEORETICAL AND EXPERIMENTAL STUDIES OF THE BARRIER TO AMINE ROTATIONIN CREATININE - INFLUENCE OF SOLVATION MODELS AND EXPLICIT SOLVATION", Molecular physics, 92(3), 1997, pp. 421-427

Abstract

The barrier to rotation about the C-N(H-2) bond in creatinine in aqueous environments has been studied experimentally, by means of NMR spectroscopy, and theoretically, employing a number of models based upon explicit solvation and continuum descriptions. The measured barrier to rotation (13 kcal mol(-1)) is obtained only if an explicit solvent is included in calculations on a supermolecule model; the use of a continuum model alone predicts a barrier (9 kcal mol(-1)), considerably smaller than the experimental value.

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Documento generato il 27/11/20 alle ore 16:06:24