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Titolo:
QUANTUM-MECHANICAL METHODS AND THE INTERPRETATION AND PREDICTION OF PERICYCLIC REACTION-MECHANISMS
Autore:
WIEST O; MONTIEL DC; HOUK KN;
Indirizzi:
UNIV NOTRE DAME,DEPT CHEM & BIOCHEM NOTRE DAME IN 46556 UNIV CALIF LOS ANGELES,DEPT CHEM & BIOCHEM LOS ANGELES CA 90095
Titolo Testata:
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory
fascicolo: 45, volume: 101, anno: 1997,
pagine: 8378 - 8388
SICI:
1089-5639(1997)101:45<8378:QMATIA>2.0.ZU;2-N
Fonte:
ISI
Lingua:
ENG
Soggetto:
DENSITY-FUNCTIONAL-THEORY; DIELS-ALDER REACTION; 2ND-ORDER PERTURBATION-THEORY; TRANSITION-STATE GEOMETRIES; MOLECULAR-ORBITAL METHODS; AB-INITIO CALCULATIONS; COPE REARRANGEMENT; ELECTRON CORRELATION; HARTREE-FOCK; VIBRATIONAL FREQUENCIES;
Tipo documento:
Review
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
137
Recensione:
Indirizzi per estratti:
Citazione:
O. Wiest et al., "QUANTUM-MECHANICAL METHODS AND THE INTERPRETATION AND PREDICTION OF PERICYCLIC REACTION-MECHANISMS", The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(45), 1997, pp. 8378-8388

Abstract

The computational study of pericyclic reactions, an important generalclass of organic reactions, now provides information about the transition structures of these processes with chemical accuracy, as judged by comparisons with experimental data, such as activation energies, substituent effects on rates, and kinetic isotope effects. This article introduces the methods used to study these reactions and describes how computational results have contributed to the understanding of transition states and mechanisms of the electrocyclic ring openings of cyclobutenes, Diels-Alder cycloaddition reactions, and [3,3]-sigmatropic shifts such as the Cope rearrangement.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 04/12/20 alle ore 15:48:27