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Titolo:
ROTATION ABOUT THE C-N BOND IN FORMAMIDE - AN AB-INITIO MOLECULAR-ORBITAL STUDY OF STRUCTURE AND ENERGETICS IN THE GAS-PHASE AND IN SOLUTION
Autore:
BURTON NA; CHIU SSL; DAVIDSON MM; GREEN DVS; HILLIER IH; MCDOUALL JJW; VINCENT MA;
Indirizzi:
UNIV MANCHESTER,DEPT CHEM MANCHESTER M13 9PL LANCS ENGLAND UNIV MANCHESTER,DEPT CHEM MANCHESTER M13 9PL LANCS ENGLAND UNIV MANCHESTER,MANCHESTER COMP CTR MANCHESTER M13 9PL LANCS ENGLAND
Titolo Testata:
Journal of the Chemical Society. Faraday transactions
fascicolo: 15, volume: 89, anno: 1993,
pagine: 2631 - 2635
SICI:
0956-5000(1993)89:15<2631:RATCBI>2.0.ZU;2-R
Fonte:
ISI
Lingua:
ENG
Soggetto:
INTERNAL-ROTATION; BASIS SETS; BARRIERS; ENERGY; GEOMETRIES; RESONANCE; ACETAMIDE; MATRIX; CHARGE; CAVITY;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Science Citation Index Expanded
Citazioni:
32
Recensione:
Indirizzi per estratti:
Citazione:
N.A. Burton et al., "ROTATION ABOUT THE C-N BOND IN FORMAMIDE - AN AB-INITIO MOLECULAR-ORBITAL STUDY OF STRUCTURE AND ENERGETICS IN THE GAS-PHASE AND IN SOLUTION", Journal of the Chemical Society. Faraday transactions, 89(15), 1993, pp. 2631-2635

Abstract

The structural and energetic changes associated with C-N bond rotation in formamide both in the gas phase and in solution have been studiedtheoretically using ab initio molecular orbital methods. The barrier predicted in the gas phase and in acetone are in good agreement with experimental estimates. Details of the rotation in the gas phase and inwater have been studied using a new reaction-path-following technique.

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Documento generato il 04/12/20 alle ore 06:01:42