Title of article :
Can BB triple bond be as potential proton acceptor: An ab initio study on unusual intermolecular T-shaped X–H···π interactions between OCBBCO and HF, HCl, HCN or H2C2
Author/Authors :
Ren، نويسنده , , Fu-de and Cao، نويسنده , , Duan-lin and Wang، نويسنده , , Wenliang and Wang، نويسنده , , Jianlong and Li، نويسنده , , Yong-xiang and Hu، نويسنده , , Zhiyong and Chen، نويسنده , , Shu-sen، نويسنده ,
Abstract :
The unusual T-shaped X–H···π hydrogen bonds are found between the BB 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 BB bond contraction. The binding energies follow the order of OCBBCO···HF > OCBBCO···HCl > OCBBCO···HCN > OCBBCO···H2C2. The analyses of the charge density and electron density shifts explain the origin of the BB bond contraction and confirm that the BB triple bond can be as potential proton acceptor.
