{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,24]],"date-time":"2026-02-24T23:57:05Z","timestamp":1771977425427,"version":"3.50.1"},"reference-count":65,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2015,2,1]],"date-time":"2015-02-01T00:00:00Z","timestamp":1422748800000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy"],"published-print":{"date-parts":[[2015,2]]},"DOI":"10.1016\/j.saa.2014.09.135","type":"journal-article","created":{"date-parts":[[2014,10,28]],"date-time":"2014-10-28T00:47:04Z","timestamp":1414457224000},"page":"1107-1118","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":44,"special_numbering":"PB","title":["Study on conformational stability, molecular structure, vibrational spectra, NBO, TD-DFT, HOMO and LUMO analysis of 3,5-dinitrosalicylic acid by DFT techniques"],"prefix":"10.1016","volume":"136","author":[{"given":"S.","family":"Sebastian","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"S.","family":"Sylvestre","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"J.","family":"Jayabharathi","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"S.","family":"Ayyapan","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"M.","family":"Amalanathan","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"K.","family":"Oudayakumar","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ignatius A.","family":"Herman","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"78","reference":[{"key":"10.1016\/j.saa.2014.09.135_b0005","series-title":"A Text book of Organic Chemistry","author":"Bahl","year":"2001"},{"key":"10.1016\/j.saa.2014.09.135_b0010","doi-asserted-by":"crossref","first-page":"2873","DOI":"10.1016\/j.matlet.2006.02.005","volume":"60","author":"Xu","year":"2006","journal-title":"Mater. Lett."},{"key":"10.1016\/j.saa.2014.09.135_b0015","series-title":"Organic Chemistry","author":"Jain","year":"1980"},{"key":"10.1016\/j.saa.2014.09.135_b0020","doi-asserted-by":"crossref","first-page":"603","DOI":"10.1042\/bj1770603","volume":"177","author":"Price","year":"1979","journal-title":"J. Biochem."},{"key":"10.1016\/j.saa.2014.09.135_b0025","doi-asserted-by":"crossref","first-page":"3532","DOI":"10.1021\/j100162a020","volume":"95","author":"Nagashima","year":"1991","journal-title":"J. Phys. Chem."},{"key":"10.1016\/j.saa.2014.09.135_b0030","first-page":"1036","volume":"E57","author":"Smith","year":"2001","journal-title":"Acta Crystallogr."},{"key":"10.1016\/j.saa.2014.09.135_b0035","doi-asserted-by":"crossref","first-page":"1133","DOI":"10.1071\/CH9951133","volume":"48","author":"Smith","year":"1995","journal-title":"Aust. J. Chem."},{"key":"10.1016\/j.saa.2014.09.135_b0040","doi-asserted-by":"crossref","first-page":"215","DOI":"10.1016\/j.molstruc.2008.09.012","volume":"919","author":"Karabacak","year":"2009","journal-title":"J. Mol. Struct."},{"key":"10.1016\/j.saa.2014.09.135_b0045","doi-asserted-by":"crossref","first-page":"1085","DOI":"10.1002\/jrs.2551","volume":"41","author":"Karabacak","year":"2010","journal-title":"J. Raman Spectrosc."},{"key":"10.1016\/j.saa.2014.09.135_b0050","doi-asserted-by":"crossref","first-page":"25","DOI":"10.1016\/S0166-1280(00)00604-7","volume":"536","author":"Chen","year":"2001","journal-title":"J. Mol. Struct. (Theochem)"},{"key":"10.1016\/j.saa.2014.09.135_b0055","doi-asserted-by":"crossref","first-page":"987","DOI":"10.1139\/v04-075","volume":"82","author":"Goulet","year":"2004","journal-title":"Can. J. Chem."},{"key":"10.1016\/j.saa.2014.09.135_b0060","doi-asserted-by":"crossref","first-page":"292","DOI":"10.1016\/j.vibspec.2006.05.011","volume":"42","author":"Akkaya","year":"2006","journal-title":"Vib. Spectrosc."},{"key":"10.1016\/j.saa.2014.09.135_b0065","doi-asserted-by":"crossref","first-page":"192","DOI":"10.1016\/j.molstruc.2011.08.050","volume":"1005","author":"Karthick","year":"2011","journal-title":"J. Mol. Struct."},{"key":"10.1016\/j.saa.2014.09.135_b0070","doi-asserted-by":"crossref","first-page":"63","DOI":"10.1016\/j.molstruc.2011.10.014","volume":"1007","author":"Balachandran","year":"2012","journal-title":"J. Mol. Struct."},{"key":"10.1016\/j.saa.2014.09.135_b0075","doi-asserted-by":"crossref","first-page":"323","DOI":"10.1002\/jrs.1647","volume":"38","author":"Varghese","year":"2007","journal-title":"J. Raman Spectrosc."},{"key":"10.1016\/j.saa.2014.09.135_b0080","doi-asserted-by":"crossref","first-page":"130","DOI":"10.1016\/j.saa.2014.04.174","volume":"132A","author":"Suresh","year":"2014","journal-title":"Spectrochim. Acta"},{"key":"10.1016\/j.saa.2014.09.135_b0085","doi-asserted-by":"crossref","first-page":"959","DOI":"10.1016\/j.saa.2006.04.034","volume":"66A","author":"Varghese","year":"2007","journal-title":"Spectrochim. Acta"},{"key":"10.1016\/j.saa.2014.09.135_b0090","doi-asserted-by":"crossref","first-page":"1561","DOI":"10.1016\/S1386-1425(01)00395-X","volume":"57A","author":"Philip","year":"2001","journal-title":"Spectrochim. Acta"},{"key":"10.1016\/j.saa.2014.09.135_b0095","doi-asserted-by":"crossref","first-page":"340","DOI":"10.1016\/j.saa.2013.10.020","volume":"120A","author":"Mary","year":"2014","journal-title":"Spectrochim. Acta."},{"key":"10.1016\/j.saa.2014.09.135_b0100","doi-asserted-by":"crossref","first-page":"281","DOI":"10.1016\/S1386-1425(01)00541-8","volume":"58A","author":"Panicker","year":"2002","journal-title":"Spectrochim. Acta"},{"key":"10.1016\/j.saa.2014.09.135_b0105","unstructured":"M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G.A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H.P. Hratchian, A.F. Izmaylov, J. Bloino, G. Zheng, J.L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y.Honda, O. Kitao, H. Nakai, T. Vreven, J.A. Montgomery Jr., J.E. Peralta, F. Ogliaro, M. Bearpark, J.J. Heyd, E. Brothers, K.N. Kudin, V.N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J.C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J.E. Knox, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, R.L. Martin, K. Morokuma, V.G. Zakrzewski, G.A. Voth, P. Salvador, J.J. Dannenberg, S. Dapprich, A.D. Daniels, O. Farkas, J.B. Foresman, J.V. Ortiz, J. Cioslowski, D.J. Fox, Gaussian-09, Revision A.02, Gaussian Inc, Wallingford CT, 2009."},{"key":"10.1016\/j.saa.2014.09.135_b0110","doi-asserted-by":"crossref","first-page":"6081","DOI":"10.1063\/1.460447","volume":"94","author":"Petersson","year":"1991","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.saa.2014.09.135_b0115","doi-asserted-by":"crossref","first-page":"2193","DOI":"10.1063\/1.455064","volume":"89","author":"Petesson","year":"1988","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.saa.2014.09.135_b0120","unstructured":"M.H. Jamroz, Vibrational Energy Distribution Analysis, VEDA 4 Computer Program, Poland, 2004."},{"key":"10.1016\/j.saa.2014.09.135_b0125","doi-asserted-by":"crossref","first-page":"16502","DOI":"10.1021\/jp960976r","volume":"100","author":"Scott","year":"1996","journal-title":"J. Phys. Chem."},{"key":"10.1016\/j.saa.2014.09.135_b0130","series-title":"NBO 5.0","author":"Glendening","year":"2001"},{"key":"10.1016\/j.saa.2014.09.135_b0135","doi-asserted-by":"crossref","first-page":"101","DOI":"10.1016\/j.molstruc.2006.05.012","volume":"827","author":"Szafran","year":"2007","journal-title":"J. Mol. Struct. Theochem."},{"key":"10.1016\/j.saa.2014.09.135_b0140","doi-asserted-by":"crossref","first-page":"1381","DOI":"10.1002\/jrs.1554","volume":"37","author":"James","year":"2006","journal-title":"J. Raman Spectrosc."},{"key":"10.1016\/j.saa.2014.09.135_b0145","doi-asserted-by":"crossref","first-page":"2007","DOI":"10.1016\/S0584-8539(09)91012-1","volume":"49A","author":"Keresztury","year":"1993","journal-title":"Spectrochim. Acta"},{"key":"10.1016\/j.saa.2014.09.135_b0150","volume":"Vol 1","year":"2002"},{"key":"10.1016\/j.saa.2014.09.135_b0155","first-page":"43","volume":"B1","author":"Nan Hsu","year":"1993","journal-title":"J. Cryst. Spectro. Research."},{"key":"10.1016\/j.saa.2014.09.135_b0160","doi-asserted-by":"crossref","first-page":"380","DOI":"10.1107\/S0108768102003890","volume":"58B","author":"Allen","year":"2002","journal-title":"Acta. Crystallogr."},{"key":"10.1016\/j.saa.2014.09.135_b0165","doi-asserted-by":"crossref","first-page":"277","DOI":"10.1016\/j.saa.2009.02.044","volume":"73A","author":"Nagabalasubramanian","year":"2009","journal-title":"Spectrochim. Acta"},{"key":"10.1016\/j.saa.2014.09.135_b0170","series-title":"An Introduction to Hydrogen Bonding","author":"Jaffrey","year":"1997"},{"key":"10.1016\/j.saa.2014.09.135_b0175","doi-asserted-by":"crossref","first-page":"918","DOI":"10.1016\/j.saa.2005.02.051","volume":"62A","author":"Krishnakumar","year":"2005","journal-title":"Spectrochim. Acta"},{"key":"10.1016\/j.saa.2014.09.135_b0180","first-page":"443","volume":"E64","author":"Li","year":"2008","journal-title":"Acta. Cryst."},{"key":"10.1016\/j.saa.2014.09.135_b0185","series-title":"Chemical Applications of Atoms and Molecular Electrostatic Potential","year":"1981"},{"key":"10.1016\/j.saa.2014.09.135_b0190","doi-asserted-by":"crossref","first-page":"877","DOI":"10.1016\/j.saa.2010.08.023","volume":"77A","author":"Subash chandrabose","year":"2010","journal-title":"Spectrochim. Acta."},{"key":"10.1016\/j.saa.2014.09.135_b0195","doi-asserted-by":"crossref","first-page":"1381","DOI":"10.1002\/jrs.1554","volume":"37","author":"James","year":"2006","journal-title":"J. Raman Spectrosoc."},{"key":"10.1016\/j.saa.2014.09.135_b0200","first-page":"584","volume":"6","author":"Liu","year":"2005","journal-title":"Univ. Sci. B"},{"key":"10.1016\/j.saa.2014.09.135_b0205","doi-asserted-by":"crossref","first-page":"101","DOI":"10.1016\/j.molstruc.2006.05.012","volume":"827","author":"Szafran","year":"2007","journal-title":"J. Mol. Struct. (THEOCHEM)"},{"key":"10.1016\/j.saa.2014.09.135_b0210","doi-asserted-by":"crossref","first-page":"899","DOI":"10.1021\/cr00088a005","article-title":"Intermolecular interactions from a natural bond orbital, donor\u2013acceptor view point","volume":"88","author":"Reed","year":"1988","journal-title":"Chem. Rev."},{"key":"10.1016\/j.saa.2014.09.135_b0215","doi-asserted-by":"crossref","first-page":"7211","DOI":"10.1021\/ja00544a007","article-title":"Natural orbitals","volume":"102","author":"Foster","year":"1980","journal-title":"J. Am. Chem. Soc."},{"key":"10.1016\/j.saa.2014.09.135_b0220","doi-asserted-by":"crossref","first-page":"1987","DOI":"10.1016\/S1386-1425(01)00650-3","volume":"58A","author":"Rastogi","year":"2002","journal-title":"Spectrochim. Acta"},{"key":"10.1016\/j.saa.2014.09.135_b0225","series-title":"Spectrometric Identification of Organic Compounds","author":"Silverstein","year":"1981"},{"key":"10.1016\/j.saa.2014.09.135_b0230","doi-asserted-by":"crossref","first-page":"312","DOI":"10.1016\/j.saa.2009.06.011","volume":"74A","author":"Sebastian","year":"2009","journal-title":"Spectrochim. Acta"},{"key":"10.1016\/j.saa.2014.09.135_b0235","series-title":"Vibrational Spectra of Benzene Derivatives","author":"Varsany","year":"1969"},{"key":"10.1016\/j.saa.2014.09.135_b0240","first-page":"189","volume":"68B","author":"Modhi","year":"1994","journal-title":"Ind. J. Phys."},{"key":"10.1016\/j.saa.2014.09.135_b0245","doi-asserted-by":"crossref","first-page":"172","DOI":"10.1016\/j.molstruc.2005.10.044","volume":"787","author":"Jamroz","year":"2006","journal-title":"J. Mol. Struct."},{"key":"10.1016\/j.saa.2014.09.135_b0250","doi-asserted-by":"crossref","first-page":"371","DOI":"10.1016\/0584-8539(88)80058-8","volume":"44A","author":"Peek","year":"1988","journal-title":"Spectrochim. Acta"},{"key":"10.1016\/j.saa.2014.09.135_b0255","first-page":"20","volume":"48","author":"Kavitha","year":"2010","journal-title":"Indian J. Pure Appl. Phys."},{"key":"10.1016\/j.saa.2014.09.135_b0260","series-title":"The Handbook of Infrared and Raman Characteristic Frequencies of Organic Molecules","author":"Vein","year":"1991"},{"key":"10.1016\/j.saa.2014.09.135_b0265","series-title":"Introduction to Infrared and Raman Spectroscopy","author":"Colthup","year":"1990"},{"key":"10.1016\/j.saa.2014.09.135_b0270","series-title":"Infrared and Raman characteristic Group Frequencies: Tables and Charts","author":"Socretes","year":"2001"},{"key":"10.1016\/j.saa.2014.09.135_b0275","doi-asserted-by":"crossref","first-page":"171","DOI":"10.1016\/0379-6779(95)03364-5","volume":"74","author":"Castigloni","year":"1995","journal-title":"Syn. Metal."},{"key":"10.1016\/j.saa.2014.09.135_b0280","doi-asserted-by":"crossref","first-page":"186","DOI":"10.1021\/jp961376v","volume":"100","author":"Michalska","year":"1996","journal-title":"J. Phys. Chem."},{"key":"10.1016\/j.saa.2014.09.135_b0285","series-title":"The Infrared Spectra of Complex Molecules","author":"Bellamy","year":"1959"},{"key":"10.1016\/j.saa.2014.09.135_b0290","doi-asserted-by":"crossref","first-page":"1245","DOI":"10.1063\/1.1743187","volume":"25","author":"Shimanouchi","year":"1956","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.saa.2014.09.135_b0295","first-page":"584","volume":"B6","author":"Liu","year":"2005","journal-title":"Univ. Sci."},{"key":"10.1016\/j.saa.2014.09.135_b0300","doi-asserted-by":"crossref","first-page":"317","DOI":"10.1016\/S1452-3981(23)14998-4","volume":"6","author":"Shiri","year":"2011","journal-title":"Int. J. Electrochem. Sci."},{"key":"10.1016\/j.saa.2014.09.135_b0305","volume":"vol. 45","author":"Gerelsky","year":"2010"},{"key":"10.1016\/j.saa.2014.09.135_b0310","doi-asserted-by":"crossref","first-page":"747","DOI":"10.1126\/science.218.4574.747","volume":"218","author":"Fukui","year":"1982","journal-title":"Science"},{"key":"10.1016\/j.saa.2014.09.135_b0315","doi-asserted-by":"crossref","first-page":"419","DOI":"10.1002\/jrs.2145","volume":"40","author":"Padmaja","year":"2009","journal-title":"J. Raman Spectrosc."},{"key":"10.1016\/j.saa.2014.09.135_b0320","doi-asserted-by":"crossref","first-page":"552","DOI":"10.1016\/j.cplett.2008.06.047","volume":"460","author":"Ravikumar","year":"2008","journal-title":"Chem. Phys. Lett."},{"key":"10.1016\/j.saa.2014.09.135_b0325","series-title":"Molecular Electrostatic Potential Concepts and Applications","author":"Murry","year":"1996"}],"container-title":["Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1386142514014930?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1386142514014930?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2023,7,17]],"date-time":"2023-07-17T16:38:47Z","timestamp":1689611927000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S1386142514014930"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2015,2]]},"references-count":65,"alternative-id":["S1386142514014930"],"URL":"https:\/\/doi.org\/10.1016\/j.saa.2014.09.135","relation":{},"ISSN":["1386-1425"],"issn-type":[{"value":"1386-1425","type":"print"}],"subject":[],"published":{"date-parts":[[2015,2]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"Study on conformational stability, molecular structure, vibrational spectra, NBO, TD-DFT, HOMO and LUMO analysis of 3,5-dinitrosalicylic acid by DFT techniques","name":"articletitle","label":"Article Title"},{"value":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.saa.2014.09.135","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"Copyright \u00a9 2014 Elsevier B.V. All rights reserved.","name":"copyright","label":"Copyright"}]}}