Synthesis, Single-Crystal XRD, Spectral and Computational Analysis of 2-(3,4-Dimethoxyphenyl)-1H-Phenanthro[9,10-d] Imidazole as Electron-Transport and NLO Material

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=$0.755°$) 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 (${\lambda }_e)$ 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.

Keywords:

• Phenanthro-imidazole crystal
• computational analysis
• electron-transport materials
• NLO materials

Acknowledgements

The authors are grateful to the Department of Chemistry, St. Joseph University, Dimapur for the laboratory facility and the Department of Chemistry, St. Joseph’s College (A), Jakhama, kohima, for providing facilities to do computational analysis. The authors are also grateful to SAIC, Tezpur University, for the high-quality single crystal XRD data collection.

Disclosure statement

No potential conflict of interest was reported by the author(s).