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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:
-
-
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- 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.
ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 03/12/20 alle ore 20:52:30