Topological analysis of electron densities: is the presence of an atomic interaction line in an equilibrium geometry a sufficient condition for the existence of a chemical bond?

Chemistry : a European Journal
Arne HaalandNatalya V Tverdova

Abstract

The structure, energetics, and electron density in the inclusion complex of He in adamantane, C10H16, have been studied by density functional theory calculations at the B3LYP6-311++G(2p,2d) level. Topological analysis of the electron density shows that the He atom is connected to the four tertiary tC atoms in the cage by atomic interaction lines with (3,-1) critical points. The calculated dissociation energy of the complex He@adamantane(g)=adamantane(g) + He(g) of DeltaE=-645 kJ mol(-1) nevertheless shows that the He-tC interactions are antibonding.

References

May 13, 2003·Chemistry : a European Journal·Chérif F MattaRichard F W Bader

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Citations

Jan 17, 2013·The Journal of Chemical Physics·Vincent Tognetti, Laurent Joubert
May 17, 2014·The Journal of Chemical Physics·Andy Zapata-EscobarAlbeiro Restrepo
May 3, 2014·The Journal of Chemical Physics·Munmun KhatuaPratim K Chattaraj
Jul 2, 2015·Journal of Computational Chemistry·Sudip PanGabriel Merino
Nov 20, 2015·Journal of Computational Chemistry·Chérif F MattaGernot Frenking
Jul 20, 2007·Chemical Communications : Chem Comm·Kathrin HofmannBarbara R Albert
Nov 20, 2014·Physical Chemistry Chemical Physics : PCCP·Sudip PanPratim K Chattaraj
Jul 15, 2015·Dalton Transactions : an International Journal of Inorganic Chemistry·Feifei LuLingpeng Meng
Jun 28, 2018·Physical Chemistry Chemical Physics : PCCP·Gourhari JanaPratim K Chattaraj
Jul 1, 2011·Chemistry : a European Journal·Dietmar Stalke
Apr 5, 2013·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·M García-RevillaAngel Martín Pendás
Nov 18, 2014·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Jonathan MiorelliMark E Eberhart
Aug 21, 2014·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Sudip PanPratim K Chattaraj
Apr 3, 2014·Chemistry : a European Journal·Fernando Cortés-GuzmánRosa María Gómez
Sep 14, 2018·Physical Chemistry Chemical Physics : PCCP·Eduardo C Escudero-AdánPablo Ballester
Jul 17, 2007·Journal of Computational Chemistry·Julian HennDietmar Stalke
Aug 4, 2007·Chemistry : a European Journal·A Martín PendásCarlo Gatti
Jul 20, 2007·Chemistry : a European Journal·Andreas Krapp, Gernot Frenking
Oct 23, 2008·Chemistry : a European Journal·Tatyana Strenalyuk, Arne Haaland
Oct 23, 2008·Chemistry : a European Journal·Moritz von Hopffgarten, Gernot Frenking
Oct 23, 2008·Chemistry : a European Journal·Erick CerpaGabriel Merino
Dec 19, 2008·Journal of Computational Chemistry·Heiko Jacobsen
May 20, 2009·Dalton Transactions : an International Journal of Inorganic Chemistry·Heiko Jacobsen
Aug 20, 2009·Chemistry : a European Journal·Alexey A Popov, Lothar Dunsch
Apr 17, 2010·Chemistry : a European Journal·Maria GiordaniFelice Grandinetti
Apr 30, 2010·Physical Chemistry Chemical Physics : PCCP·Siamak Noorizadeh, Ehsan Shakerzadeh
May 15, 2010·Dalton Transactions : an International Journal of Inorganic Chemistry·Heiko Jacobsen
Jul 2, 2005·Chemistry : a European Journal·Norbert W MitzelDavid W H Rankin
Mar 11, 2006·Chemistry : a European Journal·Jordi PoaterF Matthias Bickelhaupt
Mar 11, 2006·Chemistry : a European Journal·Richard F W Bader
Mar 11, 2006·Chemistry : a European Journal·Jordi PoaterF Matthias Bickelhaupt
Jun 13, 2014·Journal of Computational Chemistry·Frank WeinholdWilliam Chadwick McKee
Sep 6, 2017·Acta Crystallographica. Section C, Structural Chemistry·Pablo A RaffoFabio D Cukiernik
Aug 23, 2020·Journal of Computational Chemistry·Gourhari Jana, Pratim K Chattaraj
Oct 1, 2020·Physical Chemistry Chemical Physics : PCCP·Diego M Andrada, Cina Foroutan-Nejad
Mar 3, 2007·Journal of Computational Chemistry·Antonio Vila, Ricardo A Mosquera
Sep 29, 2012·Journal of Computational Chemistry·Pavel M Polestshuk

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