火炸药学报2017，Vol.40Issue(5)：30-38,9.DOI:10.14077/j.issn.1007-7812.2017.05.006
DNGTz二聚体分子间相互作用的密度泛函理论计算
Intermolecular Interactions of 3,6-Bis-nitroguanyl-S-tetrazine Dimers: A Density Functional Theoretical Calculation
摘要
Abstract
Nine fully optimized geometries and electronic structures on potential energy surface of 3,6-bis-nitrogua nyl-S-tetrazine (DNGTz) dimers have been obtained with density functional theoretical (DFT) method at the B3LYP/6-31G* 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-62.24 kJ/mol.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 monomer 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 dimerization are mainly contributed by the strong hydrogen bonds,while the binding energies are not only determined by hydrogen bonding.The dimerization process of dimers Ⅰ,Ⅲ,Ⅳ,Ⅴ and Ⅶ can spontaneously occur at 200K,which indicates that these dimers can be stably present at room temperature.关键词
高氮含能材料/3,6-二硝基胍基-1,2,4,5-四嗪(DNGTz)/分子间相互作用/密度泛函理论(DFT)/自然键轨道分析(NBO)/热力学性质Key words
high-nitrogen energetic material/3,6-bis-nitroguanyl-S-tetrazine (DNGTz)/intermolecular interaction/density functional theory (DFT)/natural bond orbital (NBO) analysis/thermodynamic property分类
军事科技引用本文复制引用
胡银,宁艳利,康莹,宋纪蓉,马海霞..DNGTz二聚体分子间相互作用的密度泛函理论计算[J].火炸药学报,2017,40(5):30-38,9.基金项目
The National Natural Science Foundation of China(No.21673179) （No.21673179）
