Synthesis, crystal structure, spectral, and DFT analysis of 2-(2,3,4-trimethoxyphenyl)-1H-phenanthro[9,10-d]imidazole as charge transport material

A novel 2-(2,3,4-trimethoxyphenyl)-1H-phenanthro[9,10-d]imidazole crystal has been reported and characterized by FT-IR, ¹H NMR, and ¹³C NMR spectral techniques. Single-crystal XRD studies reveal that the compound crystallizes into orthorhombic crystal system with Pbcn space group, and crystallographic data have been deposited in the Cambridge crystallographic data centre with CCDC number: 2244532. Various computational analyses such as hydrogen bond analysis, molecular electrostatic potential analysis, natural population analysis, Hirshfeld surface, and Frontier molecular orbital analysis were performed to elucidate the structure of the crystal. The calculation of reorganization energy and coupling constant using DFT methods reveals that the compound could be investigated as a hole transport material.