Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 120, Issue 40, Pages 7810-7816Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.6b06362
Keywords
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Funding
- CSIR
- Science and Engineering Research Board (SERB), New Delhi [EMR/2015/002263]
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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.
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