Investigation On the Correlation between the Interaction Energies of All Substituted Groups and the Molecular Stabilities of Nitro Compounds
A model, similar to an isodesmic reaction, is for the first lime presented in this paper for describing, defining, and calculating the interaction energies of the indirectly linked groups or atoms within one molecule. Its applications to nitro substitutes of methane, benzene, and cubane verify its validity for a separate group of closely related compounds by the reasonable correlation between the calculated interaction energies of all substituted groups and the molecular stabilities or experimental impact sensitivities. Comparing with some existing rules of assessing the molecular stability, this so-called interaction energy is calculated using a model considering the chemical structures, that is, the electronic environments of compounds, and can be well related with the stabilities of nitro compounds. All investigation results show that the so-called interaction energy is a new, quantitative, and useful tool to evaluate the stabilities of nitro compounds
Chaoyang Zhang
Laboratory of Material Chemistry. Institute of Chemical Materials,China Academy of Engineering Physics (CAEP), P.O.Box 919-327＃, Mianyang, Sichuan, P. R. China (621900)
国际会议
杭州
英文
328-334
2007-04-01（万方平台首次上网日期，不代表论文的发表时间）