Abstract
The mechanism for the gas phase ion-molecule reaction B2H-3+CS2 →B2H3S-+CS has been investigated theoretically by using the B3LYP/6-311++G(d,p) and the high-level electron-correlation CCSD(T)/6-311++G(d,p) single-point levels. It is shown that the B2H-3 anion may attack the carbon atom of CS2 to form a three-membered-ring intermediate followed by a H-shift and subsequently a CS-extrusion 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 B2H-3 towards CS2. The calculated results presented in this paper may be helpful for understanding the chemical behavior of electron-deficient boron hydride anions such as B2H-3 , B3H-6 and B4H-7, etc..
Original language | English |
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Pages (from-to) | 1534 |
Number of pages | 1 |
Journal | Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities |
Volume | 22 |
Issue number | 9 |
Publication status | Published - Sept 2001 |
Externally published | Yes |
Keywords
- Borohydride anion
- Ion-molecule reaction
- Reaction mechanism