Related Experiment Video
Updated: Jul 2, 2026

Preparation of SNS Cobalt(II) Pincer Model Complexes of Liver Alcohol Dehydrogenase
Published on: March 19, 2020
Cooperativity between the dihydrogen bond and the NHC hydrogen bond in LiH-(HCN)n Complexes
Qing-Zhong Li1, Ting Hu, Xiu-Lin An
1Science and Engineering College of Chemistry and Biology, Yantai Universit, Yantai 264005, P. R. China. lqz02@mails.tsinghua.edu.cn
Abstract:
The cooperativity between the dihydrogen bond and the NHC hydrogen bond in LiH-(HCN)(n) (n=2 and 3) complexes is investigated at the MP2 level of theory. The bond lengths, dipole moments, and energies are analyzed. It is demonstrated that synergetic effects are present in the complexes. The cooperativity contribution of the dihydrogen bond is smaller than that of the NHC hydrogen bond. The three-body energy in systems involving different types of hydrogen bonds is larger than that in the same hydrogen-bonded systems. NBO analyses indicate that orbital interaction, charge transfer, and bond polarization are mainly responsible for the cooperativity between the two types of hydrogen bonds.
Related Concept Videos
Hydrogen Bonds
Hydrogen Bonds
Valence Bond Theory
Valence Bond Theory
Metal-Ligand Bonds
In these complexes, transition metals form coordinate covalent bonds, a kind of Lewis acid-base interaction in which both of the electrons in the bond are contributed by a donor (Lewis base) to an electron acceptor (Lewis acid). The Lewis acid in...
¹H NMR: Long-Range Coupling
In alkenes, spin information is communicated via σ–π overlap, as seen in allylic (four-bond) and homoallylic (five-bond) couplings. These coupling interactions are stronger when the σ bond is parallel to the alkene π orbitals.

