{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,9,28]],"date-time":"2025-09-28T12:44:43Z","timestamp":1759063483291},"publisher-location":"Berlin, Heidelberg","reference-count":18,"publisher":"Springer Berlin Heidelberg","isbn-type":[{"type":"print","value":"9783642019722"},{"type":"electronic","value":"9783642019739"}],"license":[{"start":{"date-parts":[[2009,1,1]],"date-time":"2009-01-01T00:00:00Z","timestamp":1230768000000},"content-version":"unspecified","delay-in-days":0,"URL":"http:\/\/www.springer.com\/tdm"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2009]]},"DOI":"10.1007\/978-3-642-01973-9_13","type":"book-chapter","created":{"date-parts":[[2009,5,20]],"date-time":"2009-05-20T04:05:42Z","timestamp":1242792342000},"page":"114-121","source":"Crossref","is-referenced-by-count":1,"title":["First Principle Study of the Anti\u2013 and Syn\u2013Conformers of Thiophene\u20132\u2013Carbonyl Fluoride and Selenophene\u20132\u2013Carbonyl Fluoride in the Gas and Solution Phases"],"prefix":"10.1007","author":[{"given":"Hassan H.","family":"Abdallah","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ponnadurai","family":"Ramasami","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"297","reference":[{"key":"13_CR1","first-page":"199","volume":"93","author":"I.-S. Han","year":"1996","unstructured":"Han, I.-S., Kim, C.K., Jung, H.J., Lee, I.: Ab Initio Studies on the Rotational Equilibria of 2-Substituted Furan and Thiophene Carbonyl Derivatives. Theor. Chim. Acta.\u00a093, 199\u2013210 (1996)","journal-title":"Theor. Chim. Acta."},{"key":"13_CR2","doi-asserted-by":"publisher","first-page":"2409","DOI":"10.1039\/a907452j","volume":"2","author":"J.W. Banks","year":"1999","unstructured":"Banks, J.W., Batsanov, A.S., Howard, J.A.K., O\u2019Hagan, D., Rzepa, H.S., Martin-Santamaria, S.: The Preferred Conformation of \u03b1-Fluoroamides. J. Chem. Soc. Perkin Trans.\u00a02, 2409\u20132411 (1999)","journal-title":"J. Chem. Soc. Perkin Trans."},{"key":"13_CR3","unstructured":"Abraham, R.J., Bretschneider, E., Orville-Thomas, W.J.: Internal Rotation in Molecules, ch.\u00a013. Wiley, London"},{"key":"13_CR4","doi-asserted-by":"publisher","first-page":"175","DOI":"10.1080\/00268970701881196","volume":"106","author":"H. Ashish","year":"2008","unstructured":"Ashish, H., Ramasami, P.: Rotational Barrier and Thermodynamical Parameters of Furfural, Thiofurfural, and Selenofurfural in the Gas and Solution Phases: Theoretical Study Based on Density Functional Theory Method. Mol. Phys.\u00a0106, 175\u2013185 (2008)","journal-title":"Mol. Phys."},{"key":"13_CR5","doi-asserted-by":"publisher","first-page":"45","DOI":"10.1016\/0022-2860(86)87028-4","volume":"145","author":"G.O. Braathen","year":"1986","unstructured":"Braathen, G.O., Kveseth, K., Nielsen, C.J.: Molecular Structure and Conformational Equilibrium of Gaseous Thiophene-2-aldehyde as Studied by Electron Diffraction and Microwave, Infrared, Raman and Matrix Isolation Spectroscopy. J. Mol. Struc.\u00a0145, 45\u201368 (1986)","journal-title":"J. Mol. Struc."},{"key":"13_CR6","doi-asserted-by":"publisher","first-page":"1483","DOI":"10.1002\/cphc.200500190","volume":"6","author":"M. Concistr\u00e8","year":"2005","unstructured":"Concistr\u00e8, M., Luca, G.D., Longeri, M., Pileio, G., Emsley, J.W.: The Structure and Conformations of 2-Thiophenecarboaldehyde Obtained from Partially Average Dipolar Couplings. Chem. Phys. Chem.\u00a06, 1483\u20131491 (2005)","journal-title":"Chem. Phys. Chem."},{"key":"13_CR7","doi-asserted-by":"publisher","first-page":"935","DOI":"10.1016\/j.saa.2006.01.038","volume":"65","author":"G.D. Fleming","year":"2006","unstructured":"Fleming, G.D., Koch, R., Vallette, M.M.C.: Theoretical Study of the Syn and Anti Thiophene-2-aldehyde Conformers using Density Functional Theory and Normal Coordinate Analysis. Spectrochim. Acta A\u00a065, 935\u2013945 (2006)","journal-title":"Spectrochim. Acta A"},{"key":"13_CR8","doi-asserted-by":"publisher","first-page":"59","DOI":"10.1080\/10426509808545935","volume":"136","author":"S. Gronowitz","year":"1998","unstructured":"Gronowitz, S.: Selenophene, a Twin-Brother of Thiophene? Phosphorus Sulfur\u00a0136, 59\u201390 (1998)","journal-title":"Phosphorus Sulfur"},{"key":"13_CR9","doi-asserted-by":"crossref","first-page":"6","DOI":"10.3998\/ark.5550190.0003.b02","volume":"xi","author":"E. Salatelli","year":"2002","unstructured":"Salatelli, E., Zanirato, P.: The Conversion of Furan-, Thiophene- and Selenophene-2-carbonylazides into Isocyanates: A DSC Analysis. Arkivoc\u00a0xi, 6\u201316 (2002)","journal-title":"Arkivoc"},{"key":"13_CR10","first-page":"1287","volume":"28","author":"H. Kim","year":"2005","unstructured":"Kim, H., Yoon, Y.-J., Kim, H., Cha, E.-Y., Lee, H.S., Kim, J.-H., Yi, K.Y., Lee, S., Cheon, H.G., Yoo, S.-E., Lee, S.-S., Shin, J.-G., Li, K.-H.: Vitro Metabolism of a New Cardioprotective Agent. KR-33028 in the Human Liver Microsomes and Cryopreserved Human Hepatocytes\u00a028, 1287\u20131292 (2005)","journal-title":"KR-33028 in the Human Liver Microsomes and Cryopreserved Human Hepatocytes"},{"key":"13_CR11","volume-title":"Gaussian 03, Revision B04","author":"M.J. Frisch","year":"2004","unstructured":"Frisch, M.J., et al.: Gaussian 03, Revision B04. Gaussian Inc., Wallingford (2004)"},{"key":"13_CR12","volume-title":"GaussView, Version 3.09","author":"R. Dennington II","year":"2003","unstructured":"Dennington II, R., Keith, T., Millam, J., Eppinnett, K., Hovell, W.L., Gilliland, R.: GaussView, Version 3.09. Semichem, Inc., Shawnee Mission (2003)"},{"key":"13_CR13","doi-asserted-by":"publisher","first-page":"5151","DOI":"10.1063\/1.473558","volume":"106","author":"B. Mennucci","year":"1997","unstructured":"Mennucci, B., Tomasi, J.: Continuum Solvation Models: A New Approach to the Problem of Solute\u2019s Charge Distribution and Cavity Boundaries. J. Chem. Phys.\u00a0106, 5151\u20135158 (1997)","journal-title":"J. Chem. Phys."},{"key":"13_CR14","doi-asserted-by":"publisher","first-page":"3032","DOI":"10.1063\/1.474659","volume":"107","author":"E. Canc\u00e8s","year":"1997","unstructured":"Canc\u00e8s, E., Mennucci, B., Tomasi, J.: A New Integral Equation Formalism for the Polarizable Continuum Model: Theoretical Background and Applications to Isotropic and Anisotropic Dielectrics. J. Chem. Phys.\u00a0107, 3032\u20133041 (1997)","journal-title":"J. Chem. Phys."},{"key":"13_CR15","doi-asserted-by":"publisher","first-page":"10506","DOI":"10.1021\/jp971959k","volume":"101","author":"B. Mennucci","year":"1997","unstructured":"Mennucci, B., Canc\u00e8s, E., Tomasi, J.: Evaluation of Solvent Effects in Isotropic and Anisotropic Dielectrics and in Ionic Solutions with a Unified Integral Equation Method:\u00a0 Theoretical Bases, Computational Implementation, and Numerical Applications. J. Phys. Chem. B\u00a0101, 10506\u201310517 (1997)","journal-title":"J. Phys. Chem. B"},{"key":"13_CR16","doi-asserted-by":"publisher","first-page":"211","DOI":"10.1016\/S0166-1280(98)00553-3","volume":"464","author":"J. Tomasi","year":"1999","unstructured":"Tomasi, J., Mennucci, B., Canc\u00e8s, E.: The IEF Version of the PCM Solvation Method: An Overview of a New Method Addressed to Study Molecular Solutes at the QM Ab Initio Level. J. Mol. Struct. (Theochem.)\u00a0464, 211\u2013226 (1999)","journal-title":"J. Mol. Struct. (Theochem.)"},{"key":"13_CR17","unstructured":"Ramasami, P.: Theoretical Study of 2-Selenophenecarboaldehyde in the Gas and Solution Phases: Rotational Barrier, Energy difference and Thermodynamics Parameters. Communicated"},{"key":"13_CR18","unstructured":"Abdallah, H.H., Ramasami, P.: Rotational Barrier, Energy difference and Thermodynamical Parameters of 2-Furoylfluoride, its Sulfur and Selenium Analogues: Theoretical Study in the Gas and Solution Phases. Communicated"}],"container-title":["Lecture Notes in Computer Science","Computational Science \u2013 ICCS 2009"],"original-title":[],"link":[{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/978-3-642-01973-9_13","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2021,10,5]],"date-time":"2021-10-05T19:34:48Z","timestamp":1633462488000},"score":1,"resource":{"primary":{"URL":"http:\/\/link.springer.com\/10.1007\/978-3-642-01973-9_13"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2009]]},"ISBN":["9783642019722","9783642019739"],"references-count":18,"URL":"https:\/\/doi.org\/10.1007\/978-3-642-01973-9_13","relation":{},"ISSN":["0302-9743","1611-3349"],"issn-type":[{"type":"print","value":"0302-9743"},{"type":"electronic","value":"1611-3349"}],"subject":[],"published":{"date-parts":[[2009]]}}}