title: Synthesis, characterization and DFT study of methoxybenzylidene containing chromophores for DSSC materials.
abstract: Novel tricyanovinyl derived from hydrazones have been prepared by the reaction of tetracyanoethylene and phenylethylidene hydrazone, and these dyes showed absorption in the region of 539-650 nm. The dyes showed pronounced solvatochromic effects as the polarity of the solvents changed. The torsion in E isomer is smaller than Z and azo isomers of MBD1 and MBD2. The HOMOs are delocalized on whole of the molecule while LUMOs are distributed on the tricarbonitrile. The LUMO energies are above the conduction band of TiO(2) and HOMOs of the dyes are below the redox couple of MBD1 and MBD2. The HOMO energies, LUMO energies and HOMO-LUMO energy gap of MBD1 and MBD2 are almost same. The absorption spectra of both the dyes in different solvents are approximately same except in cyclohexane.
authors.affiliation: Chemistry Department, Faculty of Science, King Khalid University, Abha, Saudi Arabia. agmasq@gmail.com
authors.forename: Abdullah G
authors.initials: AG
authors.lastname: Al-Sehemi
authors.forename: Ahmad
authors.initials: A
authors.lastname: Irfan
authors.forename: Abdullah M
authors.initials: AM
authors.lastname: Asiri
authors.forename: Yousry Ahmed
authors.initials: YA
authors.lastname: Ammar
mesh_terms: D001597:Benzylidene Compounds / Q000737:chemistry*; D004396:Coloring Agents / Q000737:chemistry*; D007536:Isomerism; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory; D012993:Solar Energy; D013055:Spectrophotometry, Infrared; D013816:Thermodynamics; D014025:Titanium / Q000737:chemistry
chemical_list: D001597:Benzylidene Compounds; D004396:Coloring Agents; C009495:titanium dioxide; D014025:Titanium