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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。
Based on the Materials Studio software, the Dmol3 module was used to synthesize 7-hydroxy-4,6-dinitro-5-hydroxy-benzofurazan potassium (KDNP) and 7-hydroxy-4,6-bis Nitro-5-hydro-benzofurazanone monohydrate (KDNP · H_2O) has been molecularly predicted and the detonation properties of KDNP and KDNP · H_2O crystals have been simulated. The calculated results show that the molecular structure of KDNP is coplanar, while the H 2 O molecules in KDNP · H 2 O and the furazan benzoxazacycle ring are opposite in shape with a dihedral angle of 29.35 °. The bond-level calculations infer that both molecules have some conjugation. The electrostatic potential predicts a higher impact sensitivity of KDNP · H_2O than KDNP. The calculated KDNP · H_2O difference of frontal orbital energy is smaller than that of KDNP. Based on the above results, KDNP · H_2O is predicted to be more sensitive than KDNP using the most transient method. In addition, the detonation performance of KDNP · H_2O crystals is basically the same as that of KDNP crystals without crystal water.