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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 31, Number 10
BKCSDE 31(10)
October 20, 2010 

Density Functional Theoretical Study on Intermolecular Interactions of 3,6-Dihydrazino-1,2,4,5-tetrazine Dimers
Yin Hu, Hai Xia Ma*, Jun Feng Li, Rong Gao, Ji Rong Song*
3,6-Dihydrazino-1,2,4,5-tetrazine (DHT), Intermolecular interaction, Density functional theory (DFT), Natural bond orbital (NBO) analysis, Thermodynamic property
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.
2897 - 2902
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