水溶剂化效应对CL-20分子结构的影响

Water Solvent Effects on the Molecular Structure of CL-20

CL-20是当前能量水平最高的新型含能材料,然而晶型复杂、感度高的问题使其应用受到限制。为了降低感度并使其转化为单一稳定且能量密度最高的ε晶型结构,常需要采用多种溶剂或反溶剂,进行结晶或共晶处理。除此以外,运输和储运过程中也需要溶剂进行保护。本文针对常见的水溶剂,采用Gaussian 09程序包,运用密度泛函理论,利用B3LYP/6-31g(d)基组,探讨水溶剂化效应对CL-20分子结构中的键长、键角、二面角、原子的自然电荷以及分子轨道的影响规律。

CL-20 is a new energetic material with the highest energy level at present,but its application is limited due to the complex crystal structure and high sensitivity.In order to reduce the sensitivity and transform it into a single stable epsilon crystal structure with the highest energy density,it is often necessary to use multiple solvents or anti-solvents for crystallization or eutectic treatment.In addition,solvents are also needed for protection during transportation and storage.This article focuses on these common solvents,water.Using Gaussian 09 program package,based on density functional theory,and using B3LYP/6-31g(d)basis set,the effect of water solvation on the bond length,bond angle,dihedral angle,natural charge of the atom and molecular orbital in the molecular structure of CL-20 are discussed.