Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource Articles Article Faculty Publications -Articles Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource Structural investigation, spectroscopic and energy level studies of Schiff base: 2-[(3?-N-salicylidenephenyl)benzimidazole] using experimental and DFT methods Subject The topic of the resource Benzimidazole; Density functional theory; Dye sensitized solar cell; NMR; Schiff base Description An account of the resource 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 An entity primarily responsible for making the resource Suman G.R.; Bubbly S.G.; Gudennavar S.B.; Muthu S.; Roopashree B.; Gayatri V.; Nanje Gowda N.M. Source A related resource from which the described resource is derived Journal of Molecular Structure, Vol-1139, pp. 247-254. Publisher An entity responsible for making the resource available Elsevier B.V. Date A point or period of time associated with an event in the lifecycle of the resource 2017-01-01 Identifier An unambiguous reference to the resource within a given context <a href="https://doi.org/10.1016/j.molstruc.2017.03.043" target="_blank" rel="noreferrer noopener">https://doi.org/10.1016/j.molstruc.2017.03.043</a> <br /><br /><a href="https://www.scopus.com/inward/record.uri?eid=2-s2.0-85015445986&amp;doi=10.1016%2Fj.molstruc.2017.03.043&amp;partnerID=40&amp;md5=f62a2a2e6c76a8388bfcd8794089c723" target="_blank" rel="noreferrer noopener">https://www.scopus.com/inward/record.uri?eid=2-s2.0-85015445986&amp;doi=10.1016%2fj.molstruc.2017.03.043&amp;partnerID=40&amp;md5=f62a2a2e6c76a8388bfcd8794089c723</a> Rights Information about rights held in and over the resource Restricted Access Relation A related resource ISSN: 222860; CODEN: JMOSB Format The file format, physical medium, or dimensions of the resource Online Language A language of the resource English Type The nature or genre of the resource Article Coverage The spatial or temporal topic of the resource, the spatial applicability of the resource, or the jurisdiction under which the resource is relevant 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