Theoretical study on the mechanism of the gas-phase reaction of diborane(3) anion with carbon disulfide

✍ Scribed by Zheng-wang Qu; Hui Zhu; Ze-sheng Li; Qi-yuan Zhang

• Publisher: John Wiley and Sons
• Year: 2002
• Tongue: English
• Weight: 165 KB
• Volume: 23
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.1171

✦ Synopsis

Abstract

The complex potential energy surface of the gas‐phase reaction of HB(H)BH^−^ with CS~2~ to give three low‐lying products [B~2~H~3~S]^−^+CS, [BH~2~CS]^−^+HBS, and [BH~3~CS]+BS^−^, involving nine [B~2~H~3~CS~2~]^−^ 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 [BH~2~CS]^−^+HBS and [BH~3~CS]+BS^−^ and may provide useful information on the chemical behaviors of other electron‐deficient boron hydride anions. © 2002 Wiley Periodicals, Inc. J Comput Chem 23: 414–419, 2002