Density Functional Theory Study of Hydrogen Bonding Dimers with 4-Pyridinecarboxylic Acid Hydrazine

• Published in: Chinese journal of chemistry Vol. 28; no. 10; pp. 1857 - 1863
• Main Authors: Yang, Qiongfen, Xie, Bingyun, Li, Quan, Zhao, Keqing
• Format: Journal Article
• Language: English
• Published: Weinheim WILEY-VCH Verlag 01.10.2010; WILEY‐VCH Verlag; Wiley Subscription Services, Inc
• Subjects: 4-pyridinecarboxylic acid hydrazine; Density functional theory; density functional theory (DFT); Dimers; Doppler effect; Error correction; Hydrazine; Hydrazines; Hydrogen; Hydrogen bonding; hydrogen bonding dimer; Hydrogen bonds; Red shift; Room temperature; thermodynamic properties; Vibration
• ISSN: 1001-604X; 1614-7065
• DOI: 10.1002/cjoc.201090310

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 NH···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 NH bond had a red shift because of the hydrogen bonds. The natural bond orbital analysis showed that each NH···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. The most stable dimer D1 of 4‐pyridinecarboxylic acid hydrazine had the two same linear NH···O hydrogen bonds, and the interaction energy is 51.038 kJ·mol−1 which was corrected by the basis set superposition error and zero‐point. The hydrogen bonds formation made stretching vibration frequencies of NH bond red‐shifted. The natural bond orbital analysis showed that each NH···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 temperature.