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用密度泛函方法 B3LYP/ 6-31 1 ++G( d,p)和高级电子相关的偶合簇法 CCSD( T) / 6-31 1 ++G( d,p)研究了气相离子 -分子反应 B2 H- 3 +CS2 B2 H3S- +CS的机理 .结果表明 ,B2 H- 3 最可能进攻 CS2 中碳原子形成三元环中间体 ,随后通过氢迁移和最终消除 CS的反应步骤形成硫原子转移产物 H3BBS- +CS,反应大量放热且不需要活化能 . B2 H- 3 直接对 CS2 中硫原子进攻夺取硫原子的反应方式存在一定能垒阻碍 .计算结果有助于深入了解 B2 H- 3 ,B3H- 6 和 B4H- 7等缺电子硼氢负离子的反应行为
The effects of gas phase ion-molecule (HOMO) on gas-phase molecular dynamics have been studied by using density functional theory B3LYP / 6-31 1 ++ G (d, p) and advanced electron- The reaction mechanism of B2 H-3 + CS2 B2 H3S- + CS shows that B2 H-3 is most likely to attack the carbon atom in CS2 to form a three-membered ring intermediate, followed by the formation of a sulfur atom by the hydrogen migration and eventually elimination of the CS reaction step The transfer product H3BBS- + CS, the reaction of a large number of exothermic and does not require activation energy. B2 H-3 CS2 in the direct attack of the sulfur atom to capture the sulfur atom reaction mode there is some barrier. Calculation results help to understand the B2 H- 3, B3H- 6 and B4H- 7 and other electron-deficient boron hydride anion reaction behavior