摘要
采用量子化学密度泛函理论方法,计算了新型起爆药高氯酸.四氨.双叠氮基合钴(Ⅲ)(DACP)的分子结构参数。分析了DACP的结构与光谱特性、光化学分解机理。研究表明:DACP中NH3和N3上的N形成了强亲核中心,而ClO4上的Cl以及Co原子形成了强亲电子中心。DACP外层电子是由—N3上的N原子向—ClO4基团的Cl原子转移,这一能量跃迁是分裂的,在340.99～699.89nm处有连续的强吸收峰。计算了DACP分子的红外理论图谱,其结果与实验值相吻合。
By using DFT method of quantum chemistry,the tetraamminediazido cobalt（Ⅲ） perchlorate（DACP） molecule structure parameters were calculated.The DACP structural characteristics,spectrum performance and photochemical decomposition mechanism were analyzed.Results show that the nucleophilic center was N,atom in NH3 and N3,the electronic center was Cl in ClO4 and Co atoms.The DACP outside electron was moved from N atom in —N3 to Cl atom in —ClO4.The transition energy was divided into many levels.there was sequence absorbing peaks in the range of 340.99-699.89 nm.The DACP theory IR spectra were calculated at BLYP/DNP level.The results of calculation on IR were essentially consistent with experimental values.
出处
《含能材料》
EI
CAS
CSCD
北大核心
2010年第6期665-669,共5页
Chinese Journal of Energetic Materials
