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Intramolecular HB Interactions Evidenced in Dibenzoyl Oxalamide Derivatives: NMR, QTAIM, and NCI Studies

Dhanishta, P and Mishra, Sandeep Kumar and Suryaprakash, N (2018) Intramolecular HB Interactions Evidenced in Dibenzoyl Oxalamide Derivatives: NMR, QTAIM, and NCI Studies. In: JOURNAL OF PHYSICAL CHEMISTRY A, 122 (1). pp. 199-208.

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Official URL: http://dx.doi.org/10.1021/acs.jpca.7b10598

Abstract

Extensive NMR spectroscopic studies revealed information on the occurrence of bifurcated intramolecular hydrogen bond in the dibenzoyl oxalamide derivatives. One-dimensional NMR experiments, viz., solvent dilution, temperature perturbation, and two-dimensional experimental techniques, such as N-15-H-1 HSQC and F-19-H-1 HOESY, have been exploited to derive unambiguous confirmation of the participation of organic fluorine in the hydrogen-bonding interaction. The experimental NMR findings have been ratified by density functional theory based calculations, viz., NCI (noncovalent interaction) and QTAIM (quantum theory of atoms in molecules).

Item Type: Journal Article
Additional Information: Copy right for thr article belong 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: 02 Mar 2018 14:58
Last Modified: 02 Mar 2018 14:58
URI: http://eprints.iisc.ac.in/id/eprint/58959

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