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Exploring the effects of solvents on an organic explosive: Insights from the electron structure, electrostatic potential, and conformational transformations of 2,4,6,8,10,12‐hexanitro‐2,4,6,8,10,12‐hexaazaisowurtzitane
International Journal of Quantum Chemistry ( IF 2.3 ) Pub Date : 2020-03-03 , DOI: 10.1002/qua.26202 Shuangfei Zhu 1 , Qiang Gan 1 , Nianshou Cheng 1 , Changgen Feng 1
International Journal of Quantum Chemistry ( IF 2.3 ) Pub Date : 2020-03-03 , DOI: 10.1002/qua.26202 Shuangfei Zhu 1 , Qiang Gan 1 , Nianshou Cheng 1 , Changgen Feng 1
Affiliation
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In order to attain comprehensive insights into the crystallization of 2,4,6,8,10,12‐hexanitro‐2,4,6,8,10,12‐hexaazaisowurtzitane (CL‐20) from solutions, the geometric and electronic structures and conformational transformations of its β‐, γ‐, ε‐, ζ‐ and η‐ forms in six organic solvents (ethanol, ethyl acetate, methanol, acetone, acetonitrile, and 2‐propanol) were evaluated using quantum chemistry calculations. Results showed that solvents have little effect on the geometric structures of molecules but greatly impact the energy and electronic structure of CL‐20. The electron density, atomic charges, and electrostatic potential of CL‐20 exhibit polarization due to the solvent effect, especially in alcohols. The polarity of CL‐20 increased because of the change in electron density. The transformations of the five conformers of CL‐20 were studied thoroughly, and the energy barriers were evaluated using the Gibbs energies. Importantly, the reason η‐CL‐20 is only found in CL‐20‐based cocrystals was suggested. These results indicate that solvents play a critical role in crystal growth.
中文翻译：
探索溶剂对有机炸药的影响：从电子结构，静电势和2,4,6,8,10,12-六硝基-2,4,6,8,10,12-六氮杂异纤锌矿型结构的构象转变中获得的见解
为了获得从溶液，几何和电子结构中2,4,6,8,10,12-六硝基-2-2,4,6,8,10,12-六氮杂异纤锌矿型结构烷烃（CL-20）的结晶的全面见解和β，γ，ε，ζ和η的构象转换使用量子化学计算评估了六种有机溶剂（乙醇，乙酸乙酯，甲醇，丙酮，乙腈和2-丙醇）中的形式。结果表明，溶剂对分子的几何结构影响很小，但对CL-20的能量和电子结构影响很大。由于溶剂效应，CL-20的电子密度，原子电荷和静电势会显示极化，尤其是在醇类中。CL-20的极性由于电子密度的变化而增加。彻底研究了CL-20五个构象异构体的转化，并使用吉布斯能量评估了能垒。重要的是，原因η建议仅在基于CL-20的共晶体中找到‐CL-20。这些结果表明溶剂在晶体生长中起关键作用。
更新日期：2020-03-03
中文翻译：
探索溶剂对有机炸药的影响：从电子结构，静电势和2,4,6,8,10,12-六硝基-2,4,6,8,10,12-六氮杂异纤锌矿型结构的构象转变中获得的见解
为了获得从溶液，几何和电子结构中2,4,6,8,10,12-六硝基-2-2,4,6,8,10,12-六氮杂异纤锌矿型结构烷烃（CL-20）的结晶的全面见解和β，γ，ε，ζ和η的构象转换使用量子化学计算评估了六种有机溶剂（乙醇，乙酸乙酯，甲醇，丙酮，乙腈和2-丙醇）中的形式。结果表明，溶剂对分子的几何结构影响很小，但对CL-20的能量和电子结构影响很大。由于溶剂效应，CL-20的电子密度，原子电荷和静电势会显示极化，尤其是在醇类中。CL-20的极性由于电子密度的变化而增加。彻底研究了CL-20五个构象异构体的转化，并使用吉布斯能量评估了能垒。重要的是，原因η建议仅在基于CL-20的共晶体中找到‐CL-20。这些结果表明溶剂在晶体生长中起关键作用。
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