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 electronic structure calculations, spectroscopic studies, and normal coordinate analysis of 2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl acetate Subject The topic of the resource DFT; FTIR and FT-Raman spectra; HOMO-LUMO; NBO; NCA Description An account of the resource The solid phase FTIR and FT-Raman spectra of 2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl acetate (25N2LCPA) have been recorded 450-4000 cm-1 and 100-4000 cm-1 respectively. The normal coordinate analysis was carried out to confirm the precision of the assignments. DFT calculations have been performed giving energies, optimized structures, harmonic vibrational frequencies and IR intensities. The structure of the molecule was optimized and the structural characteristics were determined by density functional theory (DFT) using B3LYP method with 6-31+G(d,p) basis set. The detailed interpretation of the vibrational spectra has been carried out with aid of normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology. The Vibrational frequencies are calculated in the above method and are compared with experimental frequencies which yield good agreement between observed and calculated frequencies. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. In addition, Frontiers molecular orbital and molecular electrostatic potential were computed by using Density Functional Theory (DFT) B3LYP/6-31+G(d,p) basis set. The calculated HOMO and LUMO energies show that charge transfer occurs in the molecule. 2014 Elsevier B.V. All rights reserved. Creator An entity primarily responsible for making the resource Muthu S.; Elamuruguporchelvi E.; Varghese A. Source A related resource from which the described resource is derived Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, Vol-138, pp. 743-752. Publisher An entity responsible for making the resource available Elsevier Date A point or period of time associated with an event in the lifecycle of the resource 2015-01-01 Identifier An unambiguous reference to the resource within a given context <a href="https://doi.org/10.1016/j.saa.2014.11.035" target="_blank" rel="noreferrer noopener">https://doi.org/10.1016/j.saa.2014.11.035</a> <br /><br /><a href="https://www.scopus.com/inward/record.uri?eid=2-s2.0-84919626499&amp;doi=10.1016%2Fj.saa.2014.11.035&amp;partnerID=40&amp;md5=115c0a4d9377b10bbbbbd68e600a74d8" target="_blank" rel="noreferrer noopener">https://www.scopus.com/inward/record.uri?eid=2-s2.0-84919626499&amp;doi=10.1016%2fj.saa.2014.11.035&amp;partnerID=40&amp;md5=115c0a4d9377b10bbbbbd68e600a74d8</a> Rights Information about rights held in and over the resource Restricted Access Relation A related resource ISSN: 13861425; PubMed ID: 25544190; CODEN: SAMCA 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 Muthu S., Department of Physics, Sri Venkateswara College of Engg, Sriperumbudur, Tamil Nadu, 602105, India; Elamuruguporchelvi E., Department of Physics, Kanchi Pallavan Engineering College, Kanchipuram, Tamil Nadu, 631502, India; Varghese A., Department of Chemistry, Christ University, Bangalore, 560029, India