Catalogo Articoli (Spogli Riviste)

OPAC HELP

Titolo:
AB-INITIO STUDY OF H-]NF(ALPHA)+HF RE ACTION(NF2)
Autore:
GUO JZ; DENG CH;
Indirizzi:
SHANDONG UNIV,THEORET CHEM GRP JINAN 250100 PEOPLES R CHINA
Titolo Testata:
Gaodeng xuexiao huaxue xuebao
fascicolo: 12, volume: 17, anno: 1996,
pagine: 1904 - 1908
SICI:
0251-0790(1996)17:12<1904:ASOHRA>2.0.ZU;2-Y
Fonte:
ISI
Lingua:
CHI
Soggetto:
+ NF2 REACTION; MOLECULAR-ENERGIES; GAUSSIAN-2 THEORY; SYSTEM;
Keywords:
AB INITIO CALCULATION; REACTION MECHANISM; GAUSSIAN-2 THEORY;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
14
Recensione:
Indirizzi per estratti:
Citazione:
J.Z. Guo e C.H. Deng, "AB-INITIO STUDY OF H-]NF(ALPHA)+HF RE ACTION(NF2)", Gaodeng xuexiao huaxue xuebao, 17(12), 1996, pp. 1904-1908

Abstract

mThe reaction of H+NF2-->NF(a)+HF was studied by using ab initio methods. The geometries and frequencies for all species were calculated atMP2(FULL)/6-31G(d) level of theory. The energies of ail species were further calculated using Gaussian 2 theory. The result implies that the reaction proceeds via an addition-elimination mechanism on the lowest singlet potential surface. The addition processes form HNF2 molecules as the intermediates without barriers. The metastable radical NF(a) is formed by unimolecular HF elimination reactions via three-centered transition state. The best estimation of the heat of reaction is -119.4 kJ/mol at 298 K. The energy of the transition state forming NF(a) is98.4 kJ/mol lower than the reactants. The intermediate HNF2 with an energy of 313.5 kJ/mol lower than the reactants is the lowest point on the potential surface. Since the overall activation energy is negative, the title reaction is expected to be a good chemical source of NF(a)radical which was found experimentally.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 03/12/20 alle ore 20:56:20