NDLI: Investigation of H-bonding and halogen-bonding effects in dichloroacetic acid: DFT calculations of NQR parameters and QTAIM analysis

Content Provider	Springer Nature Link
Author	Esrafili, Mehdi D.
Copyright Year	2012
Abstract	A theoretical study was performed to examine hydrogen and halogen bonds properties in gas phase and crystalline dichloroacetic acid (DCAA). The specific pattern of O–H∙∙∙O, C–H∙∙∙O, HCl, Cl∙∙∙O and Cl∙∙∙Cl interactions in DCAA dimers is described within the quantum theory of atoms in molecules (QTAIM) formalism. Based on QTAIM results, a partial covalent character is attributed to the O–H∙∙∙O hydrogen bonds in DCAA, whereas all the C–H∙∙∙O, Cl···O and Cl∙∙∙Cl intermolecular interactions are weak and basically electrostatic in nature. MP2/6-311++G** calculations indicate that the interaction energies for DCAA dimers lie in the range between -0.40 and -14.58 kcal mol-1. One of the most important results of this study is that, according to energy decomposition analyses, halogen bonds are largely dependent on both electrostatic and dispersion interactions. For those nuclei participating in the hydrogen-bonding and halogen-bonding interactions, nuclear quadrupole coupling constants exhibit significant changes on going from the isolated molecule model to the crystalline DCAA. Of course, the magnitude of these changes at each nucleus depends directly on its amount of contribution to the interactions. Figure The electrostatic potential mapped on the surface of DCAA molecular electron density (0.001 e au-3). Color ranges for VS(r), in kcal mol−1: red > 37.6, yellow 37.6–15.1, green 15.1– -7.1, blue < -7.1. Black circles surface maxima, blue surface minima.
Starting Page	5005
Ending Page	5016
Page Count	12
File Format	PDF
ISSN	16102940
Journal	Journal of Molecular Modeling
Volume Number	18
Issue Number	12
e-ISSN	09485023
Language	English
Publisher	Springer-Verlag
Publisher Date	2012-06-27
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Dichloroacetic acid Halogen bond Hydrogen bond NQR QTAIM Characterization and Evaluation of Materials Computer Applications in Chemistry Theoretical and Computational Chemistry Molecular Medicine Computer Application in Life Sciences
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Physical and Theoretical Chemistry Computational Theory and Mathematics Catalysis Inorganic Chemistry Computer Science Applications

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