NDLI: A DFT investigation on hydrogen- and halogen-bonding interactions in dichloroacetic acid: application of NMR-GIAO and Bader theories

Content Provider	Springer Nature Link
Author	Esrafili, Mehdi D.
Copyright Year	2012
Abstract	A quantum chemistry investigation was carried out to examine hydrogen- and halogen-bonds properties in crystalline dichloroacetic acid (DCAA). We reported a systematic density functional theory study of the $^{17}$O, $^{35}$Cl, and $^{1}$H nuclear magnetic resonance (NMR) parameters in DCAA. Our results indicated that for those nuclei participated in the hydrogen- and halogen-bonding interactions; NMR parameters exhibit considerable 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. The topology of the electron density of O–H···O, C–H···O, Cl···Cl, and Cl···O interactions in solid DCAA was characterized using quantum theory of atoms in molecules (QTAIM). Based on QTAIM results, a partial covalent character is attributed to the O–H···O hydrogen bonds in DCAA, whereas all C–H···O, Cl···O, and Cl···Cl intermolecular contacts are weak and basically electrostatic in nature. Moreover, an approximate linear relationship seems to exist for each of the proton chemical shifts and anisotropies as a function of ρ$_{BCP}$.
Starting Page	39
Ending Page	47
Page Count	9
File Format	PDF
ISSN	10400400
Journal	Structural Chemistry
Volume Number	24
Issue Number	1
e-ISSN	15729001
Language	English
Publisher	Springer US
Publisher Date	2012-05-11
Publisher Place	Boston
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Dichloroacetic acid GIAO Halogen bond Hydrogen bond Chemical shielding Bader theory Computer Applications in Chemistry Physical Chemistry Theoretical and Computational Chemistry
Content Type	Text
Resource Type	Article
Subject	Physical and Theoretical Chemistry Condensed Matter Physics

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