Theoretical NMR study of the hydrogen bond and CH-π interactions in FH...Pyridine┴X-benzene complexes

Abstract

NMR properties of the hydrogen bond and CH- interactions in the FH...Pyridine┴Xbenzene complexes (where ┴ denotes CH- interaction and X = NH2, OH, H, Cl, Br, and NO) have been investigated at the PBE1KCIS/6-311++G(d,p) level of theory. In addition to geometrical parameters, binding energies and Hammett constants, results of natural bond orbital (NBO… (More)

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@inproceedings{Karimi2015TheoreticalNS, title={Theoretical NMR study of the hydrogen bond and CH-π interactions in FH...Pyridine┴X-benzene complexes}, author={Pouya Karimi and Mahmoud Sanchooli and Mansoureh Rakhshanipour}, year={2015} }