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Non-covalent interactions – QTAIM and NBO analysis

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Abstract

MP2(full)/6-311++G(3df,3pd) calculations were carried out on complexes linked through various non-covalent Lewis acid – Lewis base interactions. These are: hydrogen bond, dihydrogen bond, hydride bond and halogen bond. The quantum theory of ´atoms in molecules´ (QTAIM) as well as the natural bond orbitals (NBO) method were applied to analyze properties of these interactions. It was found that for the A-H…B hydrogen bond as well as for the A-X…B halogen bond (X designates halogen) the complex formation leads to the increase of s-character in the A-atom hybrid orbital aimed toward the H or X atom. In opposite, for the A…H-B hydride bond, where the H-atom possesses negative charge, the decrease of s-character in the B-atom orbital is observed. All these changes connected with the redistribution of the electron charge being the effect of the complex formation are in line with Bent´s rule. The numerous correlations between energetic, geometrical, NBO and QTAIM parameters were also found.

QTAIM atomic radii for NH4 +…HMgH and Na+…HBeH

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Acknowledgments

Financial support comes from Eusko Jaurlaritza (GIC 07/85 IT-330-07) and the Spanish Office for Scientific Research (CTQ2011-27374). Technical and human support provided by Informatikako Zerbitzu Orokora - Servicio General de Informatica de la Universidad del Pais Vasco (SGI/IZO-SGIker UPV/EHU), Ministerio de Ciencia e Innovación (MICINN), Gobierno Vasco Eusko Jaurlanitza (GV/EJ), European Social Fund (ESF) is gratefully acknowledged.

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Authors and Affiliations

  1. Faculty of Chemistry, University of the Basque Country UPV/EHU,and Donostia International Physics Center (DIPC), P.K. 1072, 20080, Donostia, Euskadi, Spain

    Sławomir J. Grabowski

  2. IKERBASQUE, Basque Foundation for Science, 48011, Bilbao, Euskadi, Spain

    Sławomir J. Grabowski

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  1. Sławomir J. Grabowski
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Correspondence to Sławomir J. Grabowski.

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Grabowski, S.J. Non-covalent interactions – QTAIM and NBO analysis. J Mol Model 19, 4713–4721 (2013). https://doi.org/10.1007/s00894-012-1463-7

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  • DOI: https://doi.org/10.1007/s00894-012-1463-7

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