KDNP与KDNP·H_2O的量子化学研究

The Properties Prediction of KDNP and KDNP·H_2O by Using Quantum Chemistry Calculation

以Materials Studio软件为基础,使用Dmol3模块以B3LYP/DNP方法对7-羟基-4,6-二硝基-5-氢-苯并呋咱钾(KDNP)和7-羟基-4,6-二硝基-5-氢-苯并呋咱钾的一水化物(KDNP·H_2O)进行了分子性质模拟预测,并对KDNP和KDNP·H_2O晶体的爆轰性质进行了模拟计算。计算结果表明KDNP分子结构具有共面性,而KDNP·H_2O中H_2O分子与苯并氧化呋咱环异面,二面角为29.35°;键级计算推断出两种分子均具有一定共轭性。静电势预测出KDNP·H_2O比KDNP有较高的撞击感度。计算所得前线轨道能量差KDNP·H_2O比KDNP小。根据以上计算结果使用最易跃迁法预测出KDNP·H_2O较KDNP敏感。此外,KDNP·H_2O晶体的爆轰性能与KDNP不带结晶水的晶体基本处于同一水平。

The molecular properties prediction of KDNP and KDNP·H2O based on Materials Studio software by Dmol3 module with the process of B3LYP/DNP was carried out, and the energies of detonation of KDNP and KDNP·H2O were calculated respectively. It showed that KDNP molecular structures are coplanar, but the H2O molecule in KDNP·H2O is different from the furoxan ring with a dihedral angle of 29.35°. Computed band order suggests that the whole molecular are stronglyconjugate. Electrostatic potential infers that the impact sensitivity of KDNP· H2O may be higher than that of KDNP. The calculated frontier orbital energy differences of KDNP·H2O is smaller than that of KDNP, so it is believed that KDNP·H2O is more sensitive than KDNP. Meanwhile, the simulated detonation properties of KDNP·H2O is similar to KDNP.