Theoretical Study on the Gas Phase Reaction: B2H3-+CS2B2H3S-+CS

Abstract

Abstract: The mechanism for the gas phase ion molecule reaction B₂H - ³⁺CS₂B₂H₃S^-+CShas been investigated theoretically by using the B3LYP/6311++G( d,p ) and the high level electron correlation CCSD(T)/6311++G( d,p ) single point levels. It is shown that the B₂H₃^- anion may attack the carbon atom of CS₂ to form a three membered ring intermediate followed by a Hshift and subsequently a CSextrusion steps to reach the final dissociation product H₃BBS^-+CS. The reaction is largely exothermic and no activation energy is needed for this three membered ring mechanism. On the other hand, an activation barrier is found for the sulfur atom abstraction reaction initiated by the sulfur attack of B₂H₃^- towards CS_2. The calculated results presented in this paper may be helpful for understanding the chemical behavior of electron deficient boron hydride anions such as B₂H₃^-, B₃H₆^- and B₄H₇^- , etc..

Key words: Borohydride anion, Ion molecule reaction, Reaction mechanism

CLC Number:

O641

TrendMD:

QU Zheng-Wang, LI Ze-Sheng, DING Yi-Hong, SUN Chia-Chong . Theoretical Study on the Gas Phase Reaction: B₂H₃^-+CS₂B₂H₃S^-+CS[J]. Chem. J. Chinese Universities, 2001, 22(9): 1530.

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Theoretical Study on the Gas Phase Reaction: B₂H₃^-+CS₂B₂H₃S^-+CS

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