Substituent effects in hydrogen bonding: DFT and QTAIM studies on acids and carboxylates complexes with formamide
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Substituent effects in hydrogen bonding: DFT and QTAIM studies on acids and carboxylates complexes with formamide
Four series of hydrogen bonded complexes of formamide and substituted benzoic acids and benzoates were studied in the light of substituent effect on intermolecular interactions. The analysis based on energy of interaction, geometry, QTAIM-derived properties of hydrogen bond critical point and energy of hydrogen bonds were made and discussed. The opposite effect of the substituent on hydrogen bo...
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ژورنال
عنوان ژورنال: Journal of Molecular Modeling
سال: 2014
ISSN: 1610-2940,0948-5023
DOI: 10.1007/s00894-014-2356-8