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Density Functional Theory Study of Hydrogen Bonding Dimers with 4‐Pyridinecarboxylic Acid Hydrazine
Author(s) -
Yang Qiongfen,
Xie Bingyun,
Li Quan,
Zhao Keqing
Publication year - 2010
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.201090310
Subject(s) - chemistry , hydrogen bond , dimer , density functional theory , exothermic reaction , computational chemistry , hydrazine (antidepressant) , hydrogen , crystallography , molecule , organic chemistry , chromatography
The H‐bonding dimers of 4‐pyridinecarboxylic acid hydrazine were studied using density functional theory (DFT) at B3LYP/6‐311++G** level. The results showed that the most stable dimer D1 had two same linear NH···O hydrogen bonds, and the interaction energy between them was 51.038 kJ·mol −1 which was corrected by the basis set superposition error and zero‐point. The stretching vibration frequency of NH bond had a red shift because of the hydrogen bonds. The natural bond orbital analysis showed that each NH···O hydrogen bond in D1 had the biggest interaction stabilization energy of 69.078 kJ·mol −1 . Thermodynamic analysis indicated that the formation process of D1 was exothermic and spontaneous at low and room temperatures.