Density Functional Theoretical Study on Intermolecular Interactions of 3,6-Dihydrazino-1,2,4,5-tetrazine Dimers

Bulletin of the Korean chemical society

Ji Rong Song¹  Hai Xia Ma¹  Yin Hu¹  Jun Feng Li¹  Rong Gao¹ 

关键词: 3;    6-Dihydrazino-1;    2;    4;    5-tetrazine (DHT);    Intermolecular interaction;    Density functional theory (DFT);    Natural bond orbital (NBO) analysis;    Thermodynamic property;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

Seven fully optimized geometries of 3,6-dihydrazino-1,2,4,5-tetrazine (DHT) dimers have been obtained with density functional theory (DFT) method at the B3LYP/6-311++G** level. The intermolecular interaction energy was calculated with zero point energy (ZPE) correction and basis set superposition error (BSSE) correction. The greatest corrected intermolecular interaction energy of the dimers is -23.69 kJ·mol^-1. Natural bond orbital (NBO) analysis is performed to reveal the origin of the interaction. Based on the vibrational analysis, the changes of thermodynamic properties from the monomers to dimer with the temperature ranging from 200.0 K to 800.0 K have been obtained using the statistical thermodynamic method. It was found that the hydrogen bonds dominantly contribute to the dimers, while the binding energies are not only determined by hydrogen bonding. The dimerization process can not occur spontaneously at given temperatures.

【 授权许可】

Unknown