title: Kamlet-Taft and Catalán solvatochromism of some π-expanded phenanthrimidazole derivatives - DFT analysis.
abstract: Some π-expanded phenanthrimidazole derivatives have been synthesised and characterised by different spectral techniques. Kamlet-Taft and Catalán solvatochromism of synthesised phenanthrimidazole derivatives have been analysed. Non-linear optical (NLO) and natural bond orbital (NBO) analysis have been made by ab initio method to show intramolecular interactions. The energies of the HOMO and LUMO levels, the molecular electrostatic potential (MEP) energy surface, NBO studies have exploited the existence of intramolecular charge transfer (ICT) within the molecule.
authors.affiliation: Department of Chemistry, Annamalai University, Annamalainagar 608 002, Tamilnadu, India. Electronic address: jtchalam2005@yahoo.co.in.
authors.forename: J
authors.initials: J
authors.lastname: Jayabharathi
authors.affiliation: Department of Chemistry, Annamalai University, Annamalainagar 608 002, Tamilnadu, India.
authors.forename: P
authors.initials: P
authors.lastname: Ramanathan
authors.affiliation: Department of Chemistry, Annamalai University, Annamalainagar 608 002, Tamilnadu, India.
authors.forename: V
authors.initials: V
authors.lastname: Thanikachalam
authors.affiliation: Department of Chemistry, Annamalai University, Annamalainagar 608 002, Tamilnadu, India.
authors.forename: A
authors.initials: A
authors.lastname: Arunpandiyan
mesh_terms: D007093:Imidazoles / Q000737:chemistry*; D011789:Quantum Theory; D012997:Solvents / Q000737:chemistry; D013057:Spectrum Analysis; D013816:Thermodynamics
chemical_list: D007093:Imidazoles; D012997:Solvents
keywords: Catalán; DFT; Kamlet–Taft; Solvatochromism; π-Expanded phenanthrimidazole