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3-BUTENESELENOL: MICROWAVE SPECTRUM AND AB INITIO CALCULATIONS

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dc.creator Petitprez, D. en_US
dc.creator Wlodarczak, G. en_US
dc.creator Demaison, J. en_US
dc.creator Guillemin, J.- C. en_US
dc.creator Møllendal, H. en_US
dc.date.accessioned 2006-06-15T20:38:33Z
dc.date.available 2006-06-15T20:38:33Z
dc.date.issued 2003 en_US
dc.identifier 2003-RH-09 en_US
dc.identifier.uri http://hdl.handle.net/1811/20927
dc.description Author Institution: Laboratoire PhLAM, UMR CNRS 8523, Universit\'{e} de Lille 1; Laboratoire PhLAM, UMR CNRS 8523, Laboratoire de Synth\`{e}se et Activation de Biomol\'{e}cules; Department of Chemistry, The University of Oslo en_US
dc.description.abstract 3-Buteneselenol $H_{2}C=CHCH_{2}CH_{2}SeH$ was investigated by microwave Fourier transform ($5-20$ GHz) and microwave Stark (24-62 GHz) spectroscopies. The spectra look rather complex due to the large number of possible conformers (15) and the number of isotopic species for selenium (6). Moreover in the Stark spectra the low-lying excited states are also detected. Quantum mechanical calculations ($G_{2}$ method at the $MP_{2}$ and $B_{3}LYP$ levels of theory) were carried to precise the relative energies of all these conformers. Their geometrical structures, centrifugal distortion constants and dipole moments were also calculated, leading to the identification of the three more stable conformers. The most stable conformer exhibits an intramolecular hydrogen bond involving the selenium atom. en_US
dc.format.extent 200279 bytes
dc.format.mimetype image/jpeg
dc.language.iso English en_US
dc.title 3-BUTENESELENOL: MICROWAVE SPECTRUM AND AB INITIO CALCULATIONS en_US
dc.type article en_US