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Substituent effects in hydrogen bonding: DFT and QTAIM studies on acids and carboxylates complexes with formamide.

ABSTRACT: 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 bond donor and acceptor in acid series was found and analyzed. The isodesmic reactions were used to further study the interaction preferences.

SUBMITTER: Osmialowski B

PROVIDER: S-EPMC4139586 | biostudies-literature | 2014 Aug

REPOSITORIES: biostudies-literature

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Substituent effects in hydrogen bonding: DFT and QTAIM studies on acids and carboxylates complexes with formamide.

Ośmiałowski Borys B

Journal of molecular modeling 20140715 8

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 bond donor and acceptor in acid series was found and analyzed. The isodesmic reactions were used to furth ...[more]

PMID: 25024009

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