摘要
用密度泛函理论（DFT）和极化连续介质模型（PCM）研究了7种溶剂对22种常见炸药分子的特征键键长、硝基电荷、偶极矩、溶剂化能及键离解能的影响。结果表明，溶剂能极化炸药分子，改变其电子结构，影响其几何结构和能量。对介电常数为0～10．36的溶剂，随溶剂极性增大，炸药分子的特征键长及溶剂化能减少，而硝基负电荷及偶极矩增加。
Effects of seven solvents on the feature bond lengths, nitro group charges, dipole moment, solvation energy and bond dissociation energy of 22 common explosive molecules were investigated by the density functional theory （DFT） and polarization continuum model （PCM）. Results show that the solvent molecules can polarize the explosive molecules and change the electronic structure of explosive molecules so as to influence their geometric construction and energy. For the solvents with a dielectric con- stant between 0 - 10.36, as the polarity of the solvent increase, the feature bond length and solvation energy of explosive mole- cules decrease, whereas the negative nitro group charge and the dipole moment increase.
出处
《含能材料》
EI
CAS
CSCD
北大核心
2013年第5期616-623,共8页
Chinese Journal of Energetic Materials
关键词
物理化学
溶剂化效应
极化连续介质模型
密度泛函理论
physical chemistry
solvation effect
polarization continuum model
density functional theory
