Dihydrogen bond in C₂H_4−nCl_n ··· NaH (n = 0, 1, 2, 3) complexes: ab initio, AIM and NBO studies

Abstract

The dihydrogen-bonded complexes of ethylene and its chlorine derivatives with sodium hydride have been systematically investigated at the MP2/6-311++G(d,p) level. The studied complexes are divided into three groups (including Linear, Five- and Six-membered cyclic structures) based on the optimized structures. The structural, energetic and topological parameters are presented and analysed in terms of their possible correlation with the interaction energies and the intermolecular H ··· H distances. The nature of the electrostatic interaction in this type of dihydrogen bond has also been unveiled by means of atoms in molecules (AIM) and natural bond orbital (NBO) analysis. The effect of ring structure on the dihydrogen bonding systems has been considered by comparing with the corresponding linear structure. NBO analysis suggests that the electron density transfer (EDT) in cyclic structures have dual-channel character.

Keywords:

• dihydrogen bond
• AIM theory
• bond critical point
• NBO
• EDT

Acknowledgement

This work is supported by the Natural Science Foundation of China (20973076, 20703021) and Basic Science Research Funding of Jilin University.