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Titolo:
DENSITY-FUNCTIONAL THEORY STUDIES OF THE METHANOL RADICAL-CATION HYPERSURFACE
Autore:
WIEST O;
Indirizzi:
UNIV NOTRE DAME,DEPT CHEM & BIOCHEM NOTRE DAME IN 46556
Titolo Testata:
Journal of molecular structure. Theochem
, volume: 368, anno: 1996,
pagine: 39 - 48
SICI:
0166-1280(1996)368:<39:DTSOTM>2.0.ZU;2-8
Fonte:
ISI
Lingua:
ENG
Soggetto:
HARTREE-FOCK; TRANSITION-STATES; HYDROGEN; ENERGY; REARRANGEMENT; FORMALDEHYDE; ENERGETICS; COMPLEXES; FAILURE; SYSTEMS;
Keywords:
DENSITY FUNCTION CALCULATION; METHANOL; FORMALDEHYDE; FRAGMENTATION REACTION;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
46
Recensione:
Indirizzi per estratti:
Citazione:
O. Wiest, "DENSITY-FUNCTIONAL THEORY STUDIES OF THE METHANOL RADICAL-CATION HYPERSURFACE", Journal of molecular structure. Theochem, 368, 1996, pp. 39-48

Abstract

A variety of density functional theory (DFT) methods and basis sets have been used to study the equilibrium of the formaldehyde and trans-hydroxymethylene radical cations. The Becke3LYPi6-311+G* method is thebest compromise between accuracy and computational effort of the methods tested. This method has been used for a comprehensive study of thefragmentation and isomerization reactions of the cations, radicals and radical cations derived from the methanol radical cation. The energies and geometries obtained are compared to those of a G2 study previously reported by Ma et al. (J. Am. Chem. Sec., 113 (1991) 7903) and to the available experimental data to evaluate the performance of this DFT method for radical ions. The relative energies of the minima and transition structures studied are in good agreement with the experimentaldata. The trends and relative stabilities obtained by the Becke3LYP/6-311+G* calculations are very similar to the results from the G2 method, even though the values for the relative energies are systematically higher. With the exception of ion-molecule complexes, the geometriesobtained are also very close to those obtained by the G2 method.

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Documento generato il 04/12/20 alle ore 14:57:39