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Titolo:
Theoretical studies on abstraction reaction of H with SiH2Cl2
Autore:
Zhang, QZ; Miao, Z; Wang, CS; Wang, SK; Gu, YS;
Indirizzi:
Shandong Univ, Sch Chem, State Key Lab Crystal Mat, Jinan 250100, Peoples R China Shandong Univ Jinan Peoples R China 250100 Jinan 250100, Peoples R China
Titolo Testata:
ACTA CHIMICA SINICA
fascicolo: 8, volume: 59, anno: 2001,
pagine: 1246 - 1252
SICI:
0567-7351(2001)59:8<1246:TSOARO>2.0.ZU;2-R
Fonte:
ISI
Lingua:
CHI
Soggetto:
TRANSITION-STATE THEORY; POTENTIAL-ENERGY SURFACE; DIRECT DYNAMICS METHOD; RATE CONSTANTS; ATOMS;
Keywords:
dichlorosilane; abstraction reaction; variational transition state;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
18
Recensione:
Indirizzi per estratti:
Indirizzo: Zhang, QZ Shandong Univ, Sch Chem, State Key Lab Crystal Mat, Jinan 250100, Peoples R China Shandong Univ Jinan Peoples R China 250100 00, Peoples R China
Citazione:
Q.Z. Zhang et al., "Theoretical studies on abstraction reaction of H with SiH2Cl2", ACT CHIM S, 59(8), 2001, pp. 1246-1252

Abstract

The abstraction reaction of H with SiH2Cl2 has been investigated at high levels of ab initio molecule orbital theory. Geometries have been optimized at the UMP2(FULL) level with 6 - 31G(d) basis set, and G2MP2 level have been used for the final energy calculation. Theoretical analysis provides a conclusive evidence that the main process occurring in this reaction is the abstraction of H from the Si-H bond; the abstraction of CI has higher barrier and is difficult to react, The kinetic of the title reaction has been studied by using the "direct dynamics" method of canonical variational transition - state theory (CVT) with small curvature tunneling effect (SCT), whichis based on the information on geometries, frequencies and energies calculated using ab initio method along the minimum energy path. The changes of the important kinetic parameters along the reaction coordinate have been discussed. The rate constants of the tide reaction have been calculated over the temperature range of 200 similar to 1000 K. The CVT/SCT rate constant exhibit typical non Arrhenius behavior, a three - parameter rate - temperature formula is fitted in units of cm(3) . molecule(-1) . s(-1) as follows: k(T)=(1.32x10(-22))T-3.67 exp(-26/T). The calculated CVT/SCT rate constants match well with the experimental values.

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Documento generato il 19/07/18 alle ore 13:39:50