title: Synthesis, crystal structure and spectral properties of 2-[(1-Methyl-2-benzimidazolyl)azo]-p-cresol: an experimental and theoretical study.
abstract: 2-[(1-Methyl-2-benzimidazolyl)azo]-p-cresol (HL), containing phenolic-OH function and benzimidazole moiety has been synthesized and characterized. The chemical, electronic structure and photophysical properties have been studied by spectroscopic analysis abetted with DFT and TDDFT calculations. The change in electronic spectra of HL by titration with aq. NaOH is studied and well supported by TDDFT calculations. The structure is confirmed by single crystal X-ray study. In the unit cell, two HL molecules are H-bonded with H2O molecule and forms dimmeric structure. The molecule forms 2D-supramolecular structure by inter-molecular H-bonding and π-π interactions.
authors.affiliation: Inorganic Chemistry Section, Department of Chemistry, Jadavpur University, Kolkata 700 032, India.
authors.forename: Deblina
authors.initials: D
authors.lastname: Sarkar
authors.forename: Ajoy Kumar
authors.initials: AK
authors.lastname: Pramanik
authors.forename: Tapan Kumar
authors.initials: TK
authors.lastname: Mondal
mesh_terms: D001562:Benzimidazoles / Q000737:chemistry*; D003408:Cresols / Q000138:chemical synthesis* / Q000737:chemistry*; D018360:Crystallography, X-Ray; D004583:Electrons; D006860:Hydrogen Bonding; D008024:Ligands; D000432:Methanol / Q000737:chemistry; D008958:Models, Molecular; D011789:Quantum Theory; D013056:Spectrophotometry, Ultraviolet; D013816:Thermodynamics
chemical_list: C586934:2-((1-methyl-2-benzimidazolyl)azo)-p-cresol; D001562:Benzimidazoles; D003408:Cresols; D008024:Ligands; C032538:4-cresol; D000432:Methanol
keywords: Azo ligand containing benzimidazole moiety; DFT calculation; Photophysical properties; X-ray structure