1,2,3三唑类衍生物的Na+复合物引发键键长、离解能及硝基电荷的密度泛函理论研究

DFT computational studies on bond length, BDE and nitro charge of derivatives of 1,2,3-triazole and Na+

采用B3LYP和MP2(full)方法,在6-311++G**,6-311++G(2d,p)与aug-cc-pVTZ水平上对单硝基1,2,3-三唑类衍生物的硝基与Na+离子形成分子-离子相互作用后,引发键NNO2键长变化,离解能的变化值和硝基电荷的变化进行系统研究。研究结果表明,在形成Na+复合物后,引发键键长变短,离解能得到增强。引发键离解能的变化(ΔBDE)与NBO电荷转移(QNBO charge transfer)成线性关系(R=0.9300)。

The changes of the bond length, bond dissociation energy of the trigger bond (N–NO2 ) and nitro charge upon the formation of the molecule-cation interaction between the nitro group of derivatives of 1,2,3-triazole and cation (Na+) have been systematically investigated using the B3LYP and MP2(full) methods with the 6-311++G**,6-311++G(2d,p) and augcc-pVTZ basis sets. The length of the trigger bond is shorter and the bond dissociation energy (BDE) is enhanced upon the formation of Na+ compound. The increment of the trigger bond dissociation energy (ΔBDE) in comparison with the monomer correlates well with NBO charge transfer(QNBO charge transfer) (R=0.9300).