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N-H center dot center dot center dot F hydrogen bonds in fluorinated benzanilides: NMR and DFT study

Reddy, Manjunatha GN and Kumar, Vasantha MV and Row, Guru TN and Suryaprakash, N (2010) N-H center dot center dot center dot F hydrogen bonds in fluorinated benzanilides: NMR and DFT study. In: Physical Chemistry Chemical Physics, 12 (40). pp. 13232-13237.

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Using F-19 and H-1-NMR (with N-14 decoupling) spectroscopic techniques together with density functional theoretical (DFT) calculations, we have investigated weak molecular interactions in isomeric fluorinated benzanilides. Simultaneous presence of through space nuclear spin-spin couplings ((1h)J(N-H center dot center dot center dot F)) of diverse strengths and feeble structural fluctuations are detected as a function of site specific substitution of fluorine atoms within the basic identical molecular framework. The transfer of hydrogen bonding interaction energies through space is established by perturbing their strengths and monitoring the effect on NMR parameters. Multiple quantum (MQ) excitation, up to the highest possible MQ orders of coupled protons, is utilized as a tool for accurate H-1 assignments. Results of NMR studies and DFT calculations are compared with the relevant structural parameters taken from single crystal X-ray diffraction studies.

Item Type: Journal Article
Additional Information: Copyright of this article belongs to Royal Society of Chemistry.
Department/Centre: Division of Chemical Sciences > NMR Research Centre (Formerly Sophisticated Instruments Facility)
Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Depositing User: Id for Latest eprints
Date Deposited: 04 Nov 2010 11:54
Last Modified: 04 Nov 2010 11:54
URI: http://eprints.iisc.ac.in/id/eprint/33541

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