Molecular Hydrogen as a Lewis Base in Hydrogen Bonds and Other Interactions.

Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry
Sławomir J Grabowski

Abstract

The second-order Møller-Plesset perturbation theory calculations with the aug-cc-pVTZ basis set were performed for complexes of molecular hydrogen. These complexes are connected by various types of interactions, the hydrogen bonds and halogen bonds are most often represented in the sample of species analysed; most interactions can be classified as σ-hole and π-hole bonds. Different theoretical approaches were applied to describe these interactions: Quantum Theory of 'Atoms in Molecules', Natural Bond Orbital method, or the decomposition of the energy of interaction. The energetic, geometrical, and topological parameters are analysed and spectroscopic properties are discussed. The stretching frequency of the H-H bond of molecular hydrogen involved in intermolecular interactions is considered as a parameter expressing the strength of interaction.

References

Sep 15, 1988·Physical Review A: General Physics·A D Becke
Jun 15, 1986·Physical Review. B, Condensed Matter·J P Perdew
Jul 24, 2001·Chemistry : a European Journal·P Metrangolo, G Resnati
May 22, 2003·Journal of Computational Chemistry·E Van Lenthe, E J Baerends
Feb 24, 2006·Journal of the American Chemical Society·Christian BleiholderRolf Gleiter
Mar 11, 2006·The Journal of Physical Chemistry. a·R ParthasarathiN Sathyamurthy
Oct 3, 2006·Journal of Molecular Modeling·Peter PolitzerJane S Murray
Jan 27, 2007·Journal of the American Chemical Society·Richard J KeatonR Tom Baker
Apr 7, 2007·The Journal of Physical Chemistry. a·Sławomir Janusz Grabowski
Dec 17, 2008·Journal of Molecular Modeling·Jane S MurrayPeter Politzer
Dec 18, 2008·Chemical Society Reviews·Charles W HamiltonIan Manners
May 8, 2009·Dalton Transactions : an International Journal of Inorganic Chemistry·Douglas W Stephan
Jun 23, 2009·The Journal of Physical Chemistry. a·Weizhou WangYu Zhang
Jun 24, 2010·Physical Chemistry Chemical Physics : PCCP·Peter PolitzerTimothy Clark
Feb 17, 2011·Chemical Reviews·Sławomir Janusz Grabowski
Nov 4, 2011·The Journal of Physical Chemistry. a·Janet E Del BeneJosé Elguero
Nov 4, 2011·The Journal of Chemical Physics·Sean A C McDowell, Janine A S St Hill
Jan 31, 2012·Journal of Molecular Modeling·K Eskandari
Aug 8, 2012·Journal of Molecular Modeling·Xin YangWenzuo Li
Sep 13, 2012·Journal of Molecular Modeling·Ashwini BundhunPeter Politzer
Nov 9, 2012·Accounts of Chemical Research·Steve Scheiner
Jan 11, 2013·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Peter Politzer, Jane S Murray
Mar 2, 2013·Physical Chemistry Chemical Physics : PCCP·Peter PolitzerTimothy Clark
Mar 22, 2013·The Journal of Physical Chemistry. a·Sławomir J GrabowskiJosé Elguero
May 28, 2013·Physical Review Letters·G D DickensonW Ubachs
Oct 15, 2013·Angewandte Chemie·Antonio BauzáAntonio Frontera
Dec 4, 2013·Physical Chemistry Chemical Physics : PCCP·Sławomir J Grabowski
Dec 21, 2013·Physical Chemistry Chemical Physics : PCCP·Esmail AlikhaniSławomir J Grabowski
Aug 6, 2014·Dalton Transactions : an International Journal of Inorganic Chemistry·László KönczölDénes Szieberth
Sep 23, 2014·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Sławomir J Grabowski
Feb 26, 2015·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Sławomir J Grabowski
Mar 27, 2015·Physical Chemistry Chemical Physics : PCCP·Patricia PérezAlejandro Toro-Labbé
May 6, 2015·Physical Chemistry Chemical Physics : PCCP·Sławomir J Grabowski
Jul 10, 2012·Journal of Chemical Theory and Computation·Otilia MóJosé Elguero
Oct 13, 2009·Journal of Chemical Theory and Computation·Manuel YáñezJosé Elguero
Jan 27, 2016·Chemical Reviews·Gabriella CavalloGiancarlo Terraneo
Apr 23, 2016·Physical Chemistry Chemical Physics : PCCP·Sławomir J Grabowski, Fernando Ruipérez
Nov 7, 2017·Physical Chemistry Chemical Physics : PCCP·Sławomir J Grabowski
Jan 9, 2018·Physical Chemistry Chemical Physics : PCCP·M Merced Montero-CampilloJosé Elguero
Jun 13, 2018·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Wiktor ZierkiewiczSteve Scheiner
Jul 13, 2018·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Wenbo DongSteve Scheiner
Dec 24, 2018·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Ming-Chang HouShu-Feng Liu
Jan 16, 2019·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Sławomir J Grabowski

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Citations

Oct 18, 2020·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Sławomir J Grabowski
Oct 23, 2020·The Journal of Chemical Physics·Steve Scheiner
Mar 2, 2021·Physical Chemistry Chemical Physics : PCCP·Steve Scheiner

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Software Mentioned

ADF2013
Gaussian16
Quantum Theory of ‘ Atoms in Molecules ’ ( QTAIM )
AIMAll
Gaussian NBO

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