Antibond breaking--the formation and decomposition of He@adamantane: descriptions, explanations, and meaning of concepts

Chemistry : a European Journal
Shu-Guang WangW H Eugen Schwarz

Abstract

The reaction path from the inclusion complex He@adamantane to its two separated fragments over the transition barrier is investigated by using quantum chemistry. The changes of structure and wavefunction are intuitively anticipated, accurately computed, and qualitatively rationalized. With the help of the traditional concepts of chemical bonding and nonbonding interactions, and with numerical results from a chemically oriented energy-partitioning approach, we can rationalize the details of the chemical process, and qualitatively predict and interpret the two chosen alternative descriptions: the energy-partitioning approach and the topological electron-density analysis. The meaning of bonding within these two approaches, and unsolved aspects of the latter tool are clarified.

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Citations

Jun 28, 2011·The Journal of Chemical Physics·Alfredo Guevara-GarcíaPaul W Ayers
Sep 7, 2017·Journal of Computational Chemistry·Tymofii Yu NikolaienkoGrygoriy A Dolgonos
Apr 3, 2014·Chemistry : a European Journal·Fernando Cortés-GuzmánRosa María Gómez
Mar 13, 2012·Chemistry : a European Journal·W H Eugen Schwarz, Hubert Schmidbaur
Jun 13, 2014·Journal of Computational Chemistry·Frank WeinholdWilliam Chadwick McKee
Oct 10, 2013·Chemistry : a European Journal·Jian-Biao LiuJun Li
Jul 20, 2011·The Journal of Physical Chemistry. a·Richard F W Bader

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