Cooperativity between the dihydrogen bond and the NHC hydrogen bond in LiH-(HCN)n Complexes

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
Qingzhong LiJianbo Cheng

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.

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Citations

Nov 14, 2012·Chemical Reviews·A Subha Mahadevi, G Narahari Sastry
Jun 8, 2014·Journal of Molecular Modeling·Jiannan JiYanli Zeng
Feb 4, 2016·Chemical Reviews·A Subha Mahadevi, G Narahari Sastry
Jun 22, 2011·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Ran LiWenzuo Li
Jun 19, 2012·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Mohammad Solimannejad
Oct 16, 2009·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Qingzhong LiJiazhong Sun
Oct 16, 2009·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Xiao-Nan Jiang, Chang-Sheng Wang
May 6, 2015·The Journal of Physical Chemistry. B·Soumen Saha, G Narahari Sastry
Dec 4, 2013·Physical Chemistry Chemical Physics : PCCP·Paweł LipkowskiWojciech Bartkowiak
Jan 3, 2015·The Journal of Chemical Physics·Hongying ZhuoJianbo Cheng
Jul 28, 2019·Physical Chemistry Chemical Physics : PCCP·Justyna KozłowskaWojciech Bartkowiak
Aug 13, 2010·The Journal of Physical Chemistry. a·Ibon AlkortaJose Elguero

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