四唑及其衍生物的理论研究(9)——腈基四唑衍生物的ab initio和热力学计算

Theoretical Study on Tetrazole and Its Derivatives (9) ——ab initio MO and Thermodynamic Calculations of Cyano Derivatives of Tetrazole

运用从头计算法对７个腈基四唑衍生物进行了ＨＦ／６３１Ｇ水平的几何构型全优化和ＭＰ２／６３１Ｇ∥ＨＦ／６３１Ｇ水平的ＳＣＦ计算．基于计算所得原子电荷用Ｆｕｋｕｉ函数讨论了腈基四唑负离子形成配合物时的配位方式．Ｃ取代物的总能量较Ｎ取代物低，５腈基四唑负离子在３个负离子中最稳定．此外，还首次报道和讨论了标题物的ＩＲ光谱和热力学性质．

Full optimizations and single point SCF calculations for seven cyano derivatives of tetrazole are carried out at HF/6 31G * and MP2/6 31G *//H/6 31G * levels respectively. Based on the calculated atomic charges the coordination modes of anions with metal ions are discussed in terms of condensed Fukui functions. The calculated energetic results show that the total energies of C substituted tetrazoles are lower than those of N substituted isomers. Among three anions the 5 cyanotetrazole anion is the most stable. For the first time the IR spectra and thermodynamic properties of the titled compounds are reported and discussed.