{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,3]],"date-time":"2026-10-03T15:55:11Z","timestamp":1791042911072,"version":"4.1.0"},"reference-count":32,"publisher":"Springer Science and Business Media LLC","issue":"5","license":[{"start":{"date-parts":[[2008,2,26]],"date-time":"2008-02-26T00:00:00Z","timestamp":1203984000000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/www.springer.com\/tdm"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Mol Model"],"published-print":{"date-parts":[[2008,5]]},"DOI":"10.1007\/s00894-008-0281-4","type":"journal-article","created":{"date-parts":[[2008,2,25]],"date-time":"2008-02-25T08:34:54Z","timestamp":1203928494000},"page":"375-383","source":"Crossref","is-referenced-by-count":11,"title":["Vibrational spectral assignments of paraldehyde by ab initio and density functional methods"],"prefix":"10.1007","volume":"14","author":[{"given":"Sethu","family":"Gunasekaran","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ramadoss","family":"Arunbalaji","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Subramanian","family":"Kumaresan","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Srinivasan","family":"Seshadri","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sambantham","family":"Muthu","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2008,2,26]]},"reference":[{"key":"281_CR1","unstructured":"http:\/\/www.chemicalland21.com\/arokorhi\/industrialchem\/solalc\/PARALDEHYDE.html"},{"issue":"6","key":"281_CR2","first-page":"485","volume":"78","author":"S Gunasekaran","year":"2004","unstructured":"Gunasekaran S, Leela A (2004) Indian J Phys 78(6):485\u2013488","journal-title":"Indian J Phys"},{"key":"281_CR3","doi-asserted-by":"crossref","first-page":"135","DOI":"10.1016\/0022-2852(65)90093-7","volume":"16","author":"JL Junguickel","year":"1965","unstructured":"Junguickel JL, Reilly CA (1965) J Mol Spectroscopy 16:135\u2013157","journal-title":"J Mol Spectroscopy"},{"key":"281_CR4","doi-asserted-by":"crossref","first-page":"1023","DOI":"10.1139\/v62-152","volume":"40","author":"JF King","year":"1962","unstructured":"King JF, Vig B (1962) Can J Chem 40:1023\u20131025","journal-title":"Can J Chem"},{"key":"281_CR5","doi-asserted-by":"crossref","first-page":"1287","DOI":"10.1021\/ac60166a016","volume":"32","author":"RM Powers","year":"1960","unstructured":"Powers RM, Harper JL, Tai H (1960) Anal Chem 32:1287\u20131290","journal-title":"Anal Chem"},{"key":"281_CR6","doi-asserted-by":"crossref","unstructured":"Liu J, Feng Y, Chen L, Wu G-S, Yu Z-W (2004) Vibrational spectroscopy 36:203\u2013206. DOI 10.1016\/j.vibspec.2004.01.006","DOI":"10.1016\/j.vibspec.2004.01.006"},{"key":"281_CR7","doi-asserted-by":"crossref","first-page":"1899","DOI":"10.1021\/ac50153a063","volume":"32","author":"H Pobiner","year":"1960","unstructured":"Pobiner H (1960) Anal Chem 32:1899\u20131905","journal-title":"Anal Chem"},{"key":"281_CR8","doi-asserted-by":"crossref","first-page":"1280","DOI":"10.1063\/1.462165","volume":"96","author":"J Adzelm","year":"1992","unstructured":"Adzelm J, Wimmer E (1992) J Chem Phys 96:1280\u20131284","journal-title":"J Chem Phys"},{"key":"281_CR9","doi-asserted-by":"crossref","first-page":"5612","DOI":"10.1063\/1.464906","volume":"98","author":"BG Johnson","year":"1993","unstructured":"Johnson BG, Gill PMW, Pople JA (1993) J Chem Phys 98:5612\u20135626","journal-title":"J Chem Phys"},{"key":"281_CR10","doi-asserted-by":"crossref","first-page":"4392","DOI":"10.1021\/j100119a023","volume":"97","author":"NC Handy","year":"1993","unstructured":"Handy NC, Murray CW, Amos RO (1993) J Phys Chem 97:4392\u20134396","journal-title":"J Phys Chem"},{"key":"281_CR11","doi-asserted-by":"crossref","first-page":"443","DOI":"10.1016\/0009-2614(93)87051-4","volume":"210","author":"DP Chan","year":"1993","unstructured":"Chan DP, Ree AV (1993) Chem Phys Lett 210:443\u2013457","journal-title":"Chem Phys Lett"},{"key":"281_CR12","doi-asserted-by":"crossref","first-page":"4793","DOI":"10.1063\/1.464983","volume":"98","author":"A Berces","year":"1993","unstructured":"Berces A, Ziegler T (1993) J Chem Phys 98:4793\u20138040","journal-title":"J Chem Phys"},{"key":"281_CR13","doi-asserted-by":"crossref","first-page":"4391","DOI":"10.1021\/ja00037a055","volume":"114","author":"F Sim","year":"1992","unstructured":"Sim F, St-Amat A, Salahub DR (1992) J Am Chem Soc 114:4391","journal-title":"J Am Chem Soc"},{"key":"281_CR14","doi-asserted-by":"crossref","first-page":"918","DOI":"10.1016\/j.saa.2005.02.051","volume":"62","author":"V Krishnakumar","year":"2005","unstructured":"Krishnakumar V, Balachandran V, Chithambarathanu T (2005) Spectrochim Acta A 62:918\u2013925","journal-title":"Spectrochim Acta A"},{"key":"281_CR15","doi-asserted-by":"crossref","first-page":"6937","DOI":"10.1021\/j100196a016","volume":"96","author":"L Fan","year":"1992","unstructured":"Fan L, Zeigler T (1992) J Phys Chem 96:6937\u20136941","journal-title":"J Phys Chem"},{"key":"281_CR16","volume-title":"Gaussian 03","author":"MJ Frisch","year":"2004","unstructured":"Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery Jr JA, Vreven T, Kudin KN, Burant JC, Millam JM, Iyengar SS, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson GA, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene M, Li X, Knox JE, Hratchian HP, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Ayala PY, Morokuma K, Voth GA, Salvador P, Dannenberg JJ, Zakrzewski VG, Dapprich S, Daniels AD, Strain MC, Farkas O, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Ortiz JV, Cui Q, Baboul AG, Clifford S, Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Gonzalez C, Pople JA (2004) Gaussian 03. Gaussian Inc, Wallingford CT"},{"key":"281_CR17","doi-asserted-by":"crossref","first-page":"214","DOI":"10.1002\/jcc.540030212","volume":"3","author":"HB Schlegel","year":"1982","unstructured":"Schlegel HB (1982) J Comput Chem 3:214\u2013218","journal-title":"J Comput Chem"},{"key":"281_CR18","doi-asserted-by":"crossref","first-page":"864","DOI":"10.1103\/PhysRev.136.B864","volume":"136","author":"P Hohenberg","year":"1964","unstructured":"Hohenberg P, Kohn W (1964) Phys Rev B 136:864\u2013871","journal-title":"Phys Rev B"},{"key":"281_CR19","doi-asserted-by":"crossref","first-page":"5648","DOI":"10.1063\/1.464913","volume":"98","author":"AD Becke","year":"1993","unstructured":"Becke AD (1993) J Chem Phys 98:5648\u20135652","journal-title":"J Chem Phys"},{"key":"281_CR20","doi-asserted-by":"crossref","first-page":"785","DOI":"10.1103\/PhysRevB.37.785","volume":"37","author":"C Lee","year":"1988","unstructured":"Lee C, Yang W, Parr RG (1988) Phys Rev B 37:785\u2013789","journal-title":"Phys Rev B"},{"key":"281_CR21","unstructured":"NIST, http:\/\/srdata.nist.gov\/cccbdb"},{"key":"281_CR22","unstructured":"http:\/\/www.Chemsoft.com"},{"key":"281_CR23","doi-asserted-by":"crossref","first-page":"377","DOI":"10.1063\/1.1749862","volume":"4","author":"PG Ackermann","year":"1936","unstructured":"Ackermann PG, Mayer JE (1936) J Chem Phys 4:377\u2013381","journal-title":"J Chem Phys"},{"key":"281_CR24","unstructured":"http:\/\/chemcraft.com"},{"key":"281_CR25","doi-asserted-by":"crossref","first-page":"397","DOI":"10.1364\/JOSA.40.000397","volume":"40","author":"NB Colthup","year":"1950","unstructured":"Colthup NB (1950) J Opt soc Amer 40:397\u2013400","journal-title":"J Opt soc Amer"},{"key":"281_CR26","doi-asserted-by":"crossref","first-page":"3694","DOI":"10.1139\/v70-618","volume":"48","author":"G Lucczeau","year":"1970","unstructured":"Lucczeau G, Sandorfy C (1970) Can J Chem 48:3694\u20133698","journal-title":"Can J Chem"},{"key":"281_CR27","first-page":"1899","volume":"23a","author":"SL Rock","year":"1971","unstructured":"Rock SL, Hammaker RM (1971) Spectrochim Acta 23a:1899\u20131907","journal-title":"Spectrochim Acta"},{"key":"281_CR28","unstructured":"Sundaraganesan N, Anand B, Dominic Joshua B(2006) Spectrochim Acta A:1386\u20131425"},{"key":"281_CR29","first-page":"44","volume-title":"Assignments for vibrational spectra of seven hundred Benzene derivatives, 1\/2","author":"G Varsanyi","year":"1973","unstructured":"Varsanyi G (1973) Assignments for vibrational spectra of seven hundred Benzene derivatives, 1\/2. Academic Kiaclo, Budapest, p 44,22"},{"key":"281_CR30","doi-asserted-by":"crossref","unstructured":"Ashdown A, Kletz TA (1948) J Chem Soc 1454\u20131456. DOI 10.1039\/JR9480001454","DOI":"10.1039\/jr9480001454"},{"key":"281_CR31","first-page":"111","volume-title":"Spectrometric identification of organic compounds","author":"RM Silverstein","year":"1991","unstructured":"Silverstein RM, Clayton Bassler G, Morrill TC (1991) Spectrometric identification of organic compounds, 5th edn. Wiley, New York, p 111","edition":"5"},{"key":"281_CR32","doi-asserted-by":"crossref","first-page":"123","DOI":"10.1016\/S0301-0104(99)00296-7","volume":"250","author":"AJ Abkowicz-Bienko","year":"1999","unstructured":"Abkowicz-Bienko AJ, Latajka Z, Bienko DC, Michalska D (1999) Chem phys 250:123\u2013129","journal-title":"Chem phys"}],"container-title":["Journal of Molecular Modeling"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-008-0281-4.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/article\/10.1007\/s00894-008-0281-4\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-008-0281-4","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2019,5,29]],"date-time":"2019-05-29T06:48:12Z","timestamp":1559112492000},"score":1,"resource":{"primary":{"URL":"http:\/\/link.springer.com\/10.1007\/s00894-008-0281-4"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2008,2,26]]},"references-count":32,"journal-issue":{"issue":"5","published-print":{"date-parts":[[2008,5]]}},"alternative-id":["281"],"URL":"https:\/\/doi.org\/10.1007\/s00894-008-0281-4","relation":{},"ISSN":["1610-2940","0948-5023"],"issn-type":[{"value":"1610-2940","type":"print"},{"value":"0948-5023","type":"electronic"}],"subject":[],"published":{"date-parts":[[2008,2,26]]}}}