Can B  B triple bond be as potential proton acceptor: An ab initio study on unusual intermolecular T-shaped X-H center dot center dot center dot pi interactions between OCB  BCO and HF, HCl, HCN or H2C2

Ren FD; Cao DL; Wang WL; Wang JL; Li YX; Hu ZY; Chen SS

Chemical Physics Letters, Vol.455, No.1-3, 32-37, 2008

DOI10.1016/j.cplett.2008.02.062 Export Citation

Can B B triple bond be as potential proton acceptor: An ab initio study on unusual intermolecular T-shaped X-H center dot center dot center dot pi interactions between OCB BCO and HF, HCl, HCN or H2C2

Ren FD, Cao DL, Wang WL, Wang JL, Li YX, Hu ZY, Chen SS

The unusual T-shaped X-H center dot center dot center dot pi hydrogen bonds are found between the B B triple bond and the acid hydrogen of HF, HCl, HCN and H2C2 using ab initio method at 6-311++G(2d,p) and aug-cc-pVTZ levels, accompanied by the B B bond contraction. The binding energies follow the order of OCB BCO center dot center dot center dot HF >OCB BCO center dot center dot center dot HCl > OCB BCO center dot center dot center dot HCN > OCB BCO center dot center dot center dot H2C2. The analyses of the charge density and electron density shifts explain the origin of the B B bond contraction and confirm that the B B triple bond can be as potential proton acceptor. (C) 2008 Elsevier B.V. All rights reserved.