Determination of molecular force field parameters for nitronyl nitroxide derivatives using quantum chemical calculations
Determination of molecular force field parameters for nitronyl nitroxide derivatives using quantum chemical calculations
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使用量子化学计算测定硝基硝基氧衍生物的分子力场参数
DOI：
10.1016/j.poly.2017.03.009
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发表时间：
2017
期刊：
影响因子：
2.6
通讯作者：
Eiji Kurimoto
中科院分区：
文献类型：
--
作者：
Akifumi Oda;Shuichi Fukuyoshi;Eiji Kurimoto
分子力场在分子设计中起着重要的作用。通过对有限数量的化合物进行量子化学计算，得到了小分子的力场参数。然而，力场参数的非典型化合物，如有机自由基尚未获得。采用量子化学方法计算了硝酰基氮氧自由基衍生物的能量分布，并通过能量分布曲线拟合得到了力场参数。在计算能量曲线时，我们采用了杂化密度泛函理论，并基于限制静电势方法计算了测试化合物的原子电荷。由于硝酰基氮氧自由基衍生物在生物科学中具有巨大的应用潜力，所确定的参数有望用于有机自由基的分子设计。
The molecular force field plays an important role in molecular design. The force field parameters of small molecules were obtained by applying quantum chemical calculations on a limited number of compounds. However, force field parameters for atypical compounds such as organic radicals have not been obtained yet. In this study, the energy profiles covering conformational changes of nitronyl nitroxide derivatives are calculated using quantum chemical calculations, and the force field parameters are obtained by curve fitting of the energy profiles. For calculating energy curves, we applied the hybrid density functional theory; the atomic charges of the test compounds were calculated based on the restricted electrostatic potential method. As the nitronyl nitroxide derivatives are considered to have great potential applications in biological sciences, the determined parameters are expected to be useful for the molecular design of organic radicals.