Theoretical study on the mechanism of the gas-phase reaction of diborane(3) anion with carbon disulfide.
The complex potential energy surface of the gas-phase reaction of HB(H)BH- with CS2 to give three low-lying products [B2H3S]- + CS, [BH2CS]- + HBS, and [BH3CS] + BS-, involving nine [B2H3CS2]- isomers and 12 transition states, has been investigated at the CCSD(T)/6-311++G(d,p)/B3LYP/6-311++G(d,p) level. Our calculations are in harmony with the recent experimental and theoretical results, and reveal some new bonding and kinetic features of this reaction system. Our theoretical results may help the further identification of the products [BH2CS]- + HBS and [BH3CS] + BS- and may provide useful information on the chemical behaviors of other electron-deficient boron hydride anions.
Qu
Zheng-Wang
ZW
Center for Molecular Science, Institute of Chemistry, Chinese Academy of Sciences, Beijing, People's Republic of China. qzwzhh@hotmail.com
Zhu
Hui
H
Li
Ze-Sheng
ZS
Zhang
Qi-Yuan
QY