Structural investigation, spectroscopic and energy level studies of Schiff base: 2-[(3?-N-salicylidenephenyl)benzimidazole] using experimental and DFT methods
subject: Benzimidazole; Density functional theory; Dye sensitized solar cell; NMR; Schiff base
description: The Schiff base 2-[(3?-N-salicylidenephenyl)benzimidazole] (Spbzl) was characterized by FT-Raman, 1H NMR, 13C NMR and single crystal X-ray diffraction technique. Crystallographic studies reveal the presence of two water molecules in the asymmetry unit which aid the intermolecular hydrogen bonding with imidazole ring, and the trans-conformation of the azomethine bond. Theoretical computations conducted using density functional theory (DFT) analysis support the experimental facts. Energy levels estimated by DFT studies are in good agreement with the values obtained from cyclic voltammetry technique. Frontier molecular orbital analysis shows that charge transfer has taken place from donor to acceptor moiety, which is also supported by the high hyperpolarizability values in both gaseous and solution phases, indicating high charge transfer capability of the molecule. A comparative theoretical study of Spbzl with derivative 4-((3-(1H-benzimidazol-2-yl)phenylimino)methyl)-3-hydroxybenzoic acid (Pbzlb) having an added anchor group COOH substituted at para position in the acceptor ring has been made. The result shows the feasibility of charge transfer to the semiconductor surface in dye sensitized solar cell (DSSC) applications for Pbzlb. 2017 Elsevier B.V.
creator: Suman G.R.; Bubbly S.G.; Gudennavar S.B.; Muthu S.; Roopashree B.; Gayatri V.; Nanje Gowda N.M.
source: Journal of Molecular Structure, Vol-1139, pp. 247-254.
publisher: Elsevier B.V.
date: 2017-01-01
rights: Restricted Access
relation: ISSN: 222860; CODEN: JMOSB
format: Online
language: English
type: Article
coverage: Suman G.R., Department of Physics, Christ University, Bengaluru, 560 029, India; Bubbly S.G., Department of Physics, Christ University, Bengaluru, 560 029, India; Gudennavar S.B., Department of Physics, Christ University, Bengaluru, 560 029, India; Muthu S., Department of Physics, Aringer Anna Govt. Arts College, Cheyyar, 604407, Tamilnadu, India; Roopashree B., Department of Chemistry, Central College Campus, Bangalore University, Bengaluru, 560 001, India; Gayatri V., Department of Chemistry, Central College Campus, Bangalore University, Bengaluru, 560 001, India; Nanje Gowda N.M., Department of Chemistry, Christ University, Bengaluru, 560 029, India