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Two- and Three-Centered Hydrogen Bonds Involving Organic Fluorine Stabilize Conformations of Hydrazide Halo Derivatives: NMR, IR, QTAIM, NCI, and Theoretical Evidence

Lakshmipriya, A and Suryaprakash, N (2016) Two- and Three-Centered Hydrogen Bonds Involving Organic Fluorine Stabilize Conformations of Hydrazide Halo Derivatives: NMR, IR, QTAIM, NCI, and Theoretical Evidence. In: JOURNAL OF PHYSICAL CHEMISTRY A, 120 (40). pp. 7810-7816.

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Official URL: http://dx.doi.org/10.1021/acs.jpca.6b06362

Abstract

The presence of two- and three-centered hydrogen bonds (HB) of the type H(N)center dot center dot center dot X-C and C=O center dot center dot center dot H(N)center dot center dot center dot X-C, respectively, involving organic fluorine in the synthesized hydrazide halo derivatives have been convincingly established by extensive multidimensional NMR studies. The stabilized conformation of the molecules involving two- and three-centered HBs derived by NMR studies have been further confirmed by density functional theory (DFT)-based calculations, such as quantum theory of atoms in molecules (QTAIM), noncovalent interaction (NCI), and relaxed potential energy scan.

Item Type: Journal Article
Additional Information: Copy right for this article belongs to the AMER CHEMICAL SOC, 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Depositing User: Id for Latest eprints
Date Deposited: 03 Dec 2016 06:48
Last Modified: 03 Dec 2016 06:48
URI: http://eprints.iisc.ac.in/id/eprint/55325

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