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- W2489485232 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) analyses are in good relationship with calculated NMR data (particularly with the twobond 19 F 15 N spin-spin coupling constant 2h JF-N). Also, the relation between cooperativity energy (Ecoop) and NMR data was considered. The results of this study led to better understanding of the NMR properties of the hydrogen bond and CH-p interactions in the complexes involved." @default.
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- W2489485232 date "2015-09-01" @default.
- W2489485232 modified "2023-09-27" @default.
- W2489485232 title "Theoretical NMR Study of the Hydrogen Bond and CH-π Interactions in FH Pyridine ┴ X-Benzene Complexes" @default.
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- W2489485232 doi "https://doi.org/10.12816/0025782" @default.
- W2489485232 hasPublicationYear "2015" @default.
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