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Titolo:
THEORETICAL INVESTIGATION OF THE DECOMPOSITION OF MONOFLUOROMETHANOL
Autore:
HOU H; GUO JZ; LIU CP; GU YS;
Indirizzi:
SHANDONG UNIV,DEPT CHEM SHANDONG 250100 PEOPLES R CHINA
Titolo Testata:
Chinese journal of chemistry
fascicolo: 3, volume: 16, anno: 1998,
pagine: 213 - 218
SICI:
1001-604X(1998)16:3<213:TIOTDO>2.0.ZU;2-8
Fonte:
ISI
Lingua:
ENG
Keywords:
AB INITIO; DECOMPOSITION; REACTION MECHANISM;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
7
Recensione:
Indirizzi per estratti:
Citazione:
H. Hou et al., "THEORETICAL INVESTIGATION OF THE DECOMPOSITION OF MONOFLUOROMETHANOL", Chinese journal of chemistry, 16(3), 1998, pp. 213-218

Abstract

Ab initio calculations have been used to study the decomposition pathways of monofluoromethanol. Equilibrium geometries and transition state structures were optimized at the HF/6-31G(d) and MP2/6-31G(d) levels. Single point energies were obtained at different levels of theory. The most favorable reaction to dissociation is the 1,2-HF elimination which is consistent with the experimental results.

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Documento generato il 03/12/20 alle ore 20:52:30