吩嗪衍生物晶体结构预测及其动力学研究

Theoretical Investigation and Crystal Structure Prediction of Phenazine Derivatives

本文研究了2-苯基-1H-咪唑并[4,5-b]吩嗪(PND)分子的自组装行为和晶体结构预测,提出了一种用于晶体结构预测的分子自组装晶体系统的组合密度泛函理论/分子动力学(DFT/MD)方法。通过量子化学计算得到活性位点,以COMPASS力场,对吩嗪模型进MD模拟,分析其前线轨道能量,自组装过程的演化和氢键的特征参数。根据上述模拟,进行PND晶体形态的预测,预测结果和实验结果一致。

The self-assembly behavior and crystal prediction of 2-phenyl-1H-imidazo[4,5-b] phenazine was studied.A combined density functional theory/molecular dynamics (DFT/MD) approach was proposed of molecular self-assembly crystal system for crystal structure prediction.The frontier orbital energy,reactive site,evolution of self-assembly process and characteristic parameters of hydrogen bond were obtained and analyzed.According to the above simulation,the morphology of the PND crystal was predicted,and the prediction results were consistent with the experimental results.