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Hydrogen bonds and other interactions as a response to protect doublet/octet electron structure

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Abstract

MP2/aug-cc-pVTZ calculations were performed for complexes linked by hydrogen bonds. Three types of proton donating species were taken into account: H2O, CCl3H, and H3O+. These calculations are supported by the natural bond orbital (NBO) method and the quantum theory of atoms in molecules (QTAIM) approach. Numerous correlations between parameters of H-bonded systems were found. The most important are those which show the response of the system on the H-bond formation; for example, the increase of polarization of the A-H bond correlates with the strength of the hydrogen bond. Similar relationships were found for the σ-hole bonds while the π-hole bonds do not follow the trends known for the hydrogen bonds.

Hydrogen bonds and other interactions as a response to protect doublet/octet electron structureᅟ

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Acknowledgments

Financial support comes from Eusko Jaurlaritza (GIC IT-588-13) and the Spanish Government MINECO/FEDER (CTQ2016-80955). Technical and human support provided by Informatikako Zerbitzu Orokora - Servicio General de Informática de la Universidad del País 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 and Donostia International Physics Center (DIPC), P.K. 1072, 20080, Donostia, Spain

    Sławomir J. Grabowski

  2. IKERBASQUE, Basque Foundation for Science, 48011, Bilbao, 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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Dedicated to Professor Peter Politzer on the occasion of his 80th birthday

This paper belongs to Topical Collection P. Politzer 80th Birthday Festschrift

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Grabowski, S.J. Hydrogen bonds and other interactions as a response to protect doublet/octet electron structure. J Mol Model 24, 38 (2018). https://doi.org/10.1007/s00894-017-3569-4

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