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 DFT, spectroscopic studies, NBO, NLO and Fukui functional analysis of 1-(1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethylidene) thiosemicarbazide Subject The topic of the resource Density functional theory; HOMO-LUMO; Molecular electrostatic potential; Thiosemicarbazide and Fukui function Description An account of the resource A novel triazole derivative 1-(1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethylidene) thiosemicarbazide was synthesized and subjected to density functional theory (DFT) studies employing B3LYP/6-31+G(d,p) basis set. Characterization was done by FT-IR, Raman, mass, 1H NMR and 13C NMR spectroscopic analyses. The stability of the molecule was evaluated from NBO studies. Delocalization of electron charge density and hyper-conjugative interactions were accountable for the stability of the molecule. The dipole moment (?), mean polarizabilty (??) and first order hyperpolarizability (?) of the molecule were calculated. Molecular electrostatic potential studies, HOMO-LUMO and thermodynamic properties were also determined. HOMO and LUMO energies were experimentally determined by Cyclic Voltammetry. 2018 Elsevier B.V. Creator An entity primarily responsible for making the resource Zacharias A.O.; Varghese A.; Akshaya K.B.; Savitha M.S.; George L. Source A related resource from which the described resource is derived Journal of Molecular Structure, Vol-1158, pp. 1-13. 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 2018-01-01 Identifier An unambiguous reference to the resource within a given context <a href="https://doi.org/10.1016/j.molstruc.2018.01.002" target="_blank" rel="noreferrer noopener">https://doi.org/10.1016/j.molstruc.2018.01.002</a> <br /><br /><a href="https://www.scopus.com/inward/record.uri?eid=2-s2.0-85044308358&amp;doi=10.1016%2Fj.molstruc.2018.01.002&amp;partnerID=40&amp;md5=25209251b5d093431cd0c6bba4a885dd" target="_blank" rel="noreferrer noopener">https://www.scopus.com/inward/record.uri?eid=2-s2.0-85044308358&amp;doi=10.1016%2fj.molstruc.2018.01.002&amp;partnerID=40&amp;md5=25209251b5d093431cd0c6bba4a885dd</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 Zacharias A.O., Department of Chemistry, Christ University, Bengaluru, 560029, India; Varghese A., Department of Chemistry, Christ University, Bengaluru, 560029, India; Akshaya K.B., Department of Chemistry, Christ University, Bengaluru, 560029, India; Savitha M.S., Department of Chemistry, Christ University, Bengaluru, 560029, India; George L., Department of Chemistry, Christ University, Bengaluru, 560029, India