Abstract

A new Phenanthro-imidazole crystal, 2-(3,4-dimethoxyphenyl)-1H-phenanthro[9,10-d] was synthesized and characterized with spectral studies (IR, 1H-NMR, 13 C-NMR). Single Crystal X-ray and refinement studies reveals that the synthesized crystal system is monoclinic with P2₁/n space group and crystallographic data has been deposited in the Cambridge crystallographic data center with CCDC number: 2126693. RMSD values (Bond length = 0.035 Å and Bond angle=0.755°$0.755°$$0.755°$) and R-squared analysis (Bond length = 0.985 and bond angle = 0.990) reveals very good correlation between the experimental and theoretical structure. Analysis of frontier molecular orbitals and calculation of reorganization energy using DFT methods reveals that the crystals could be used as an electron transport material in OLED devices as the electron reorganization energy (λe)${\lambda }_e)$${\lambda }_e)$ is comparatively low with a value of 0.373 eV. The computed value for the static first hyperpolarizability of the crystal was found to be 1.40023X10^−ofesu, which is four times higher than the standard value of urea and hence the crystal can be a potential candidate for future studies in non-linear optics.

摘要

合成了一种新的菲咪唑晶体 2-(3,4-二甲氧基苯基)-1H-菲[9,10-d]，并通过光谱研究（IR、1H-NMR、13 C-NMR）进行表征。单晶X射线和细化研究表明，合成的晶体系统是单斜晶系，具有P2 ₁ /n空间群，晶体学数据已存放在剑桥晶体学数据中心，CCDC编号：2126693。RMSD值（键长= 0.035 Å和键角=0.755 °$0.755°$$0.755°$）和 R 平方分析（键长 = 0.985 和键角 = 0.990）揭示了实验结构和理论结构之间非常好的相关性。通过DFT方法对前沿分子轨道的分析和重组能的计算表明，该晶体可以用作OLED器件中的电子传输材料，因为电子重组能（λe）${\lambda }_e）$${\lambda }_e)$相对较低，值为 0.373 eV。晶体静态第一超极化率的计算值为 1.40023X10 ^-esu，比尿素标准值高四倍，因此该晶体可以成为未来非线性光学研究的潜在候选者。