A Valence Bond Method Study for SN2 Reaction Xl-+CH3Xr→XlCH3+Xl-(Xl=Xr=F,Cl,Br,I)

Abstract

Abstract: Barriers and VBquantities for S_N2 reaction X_l^-+CH₃Xr→XlCH³⁺X_r^-(X_l=X_r=F, Cl, Br, I) are calculated by valence bond configuration interaction(VBCI) method. The computational results show that the VB results obtained by using CImethod are in good agreement with those obtained by using the molecular orbital based coupled cluster CCSD method. The reaction parameters for the S _N2 identity reaction, including promotion gap G, height of crossing point, resonance energy B, and curvature factor f, are discussed. They show the same trend as that predicted by semiempirical VBtheory, and provide quantitative data for understanding the reaction mechanism.

Key words: S_N2 reaction, Ab initio, Valence bond theory, Valence bond state correlation diagram(VBSCD)

CLC Number:

O641.1

TrendMD:

CHEN Yan-Fen, SONG Ling-Chun, WU Wei, ZHANG Qian-Er . A Valence Bond Method Study for S_N2 Reaction X_l^-+CH₃X_r→X_lCH₃+X_l^-(X_l=X_r=F,Cl,Br,I)[J]. Chem. J. Chinese Universities, 2003, 24(12): 2227.

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A Valence Bond Method Study for S_N2 Reaction X_l^-+CH₃X_r→X_lCH₃+X_l^-(X_l=X_r=F,Cl,Br,I)

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