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

被引：14

作者：

Osmialowski, Borys ^{[1
]}

机构：

[1] Univ Technol & Life Sci, Fac Chem Technol & Engn, PL-85326 Bydgoszcz, Poland

来源：

JOURNAL OF MOLECULAR MODELING | 2014年 / 20卷 / 08期

关键词：

Cooperativity; Hydrogen bonding; QTAIM theory; Substituent effect; Weak interactions; TEMPERATURE-CONTROLLED TAUTOMERISM; ELECTRON-DENSITY DISTRIBUTION; SUPRAMOLECULAR SYNTHONS; BONDED COMPLEXES; SELF-ASSOCIATION; X-RAY; NMR; 2,6-BIS(ACYLAMINO)PYRIDINES; POTENTIALS; TOPOLOGY;

D O I：

10.1007/s00894-014-2356-8

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

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.

引用

页数：10

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