caa a22 4500 469072016 CHVBK 20180323132924.0 cr unu---uuuuu 170328e19920201xx s 000 0 eng 10.1007/BF00671976 doi (NATIONALLICENCE)springer-10.1007/BF00671976 An ab initio structural and vibrational analysis of gauche,trans,trans- and gauche,cis,trans-hexa-1,3,5-trienes [Elektronische Daten] [Yurii Panchenko, Sergei Krasnoshchiokov, Philip George, Charles Bock] The results of complete geometry optimizations of the high energy stable gauche,Trans,trans- and gauche,Cis,trans- rotamers of hexa-1,3,5-trienes are reported at the RHF/6-31G//RHF/B-31G level. The angles of rotation around one of the single C-C bonds are found to be 33.7° and 45.5°, respectively. The corresponding harmonic force fields of these molecules are also reported at this level and corrected using scale factors transferred from buta 1,3-diene. Aspecial scale factor was used for the central C=C double bond stretching coordinate to take into account vibronic coupling. The theoretical vibrational frequencies, calculated with the scaled quantum mechanical (SQM) force fields, allow a complete interpretation of the experimental vibrational spectra of these molecules. Plenum Publishing Corporation, 1992 Panchenko Yurii Molecular Spectroscopy Laboratory, Department of Chemistry, M. V. Lomonosov Moscow State University, 119899, Moscow, USSR aut Krasnoshchiokov Sergei Molecular Spectroscopy Laboratory, Department of Chemistry, M. V. Lomonosov Moscow State University, 119899, Moscow, USSR aut George Philip American Research Institute, Suite 1212, 19082, Upper Darby, PA, USA aut Bock Charles American Research Institute, Suite 1212, 19082, Upper Darby, PA, USA aut Structural Chemistry Kluwer Academic Publishers 3/1(1992-02-01), 15-26 1040-0400 3:1<15 1992 3 11224 https://doi.org/10.1007/BF00671976 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF00671976 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Panchenko Yurii Molecular Spectroscopy Laboratory, Department of Chemistry, M. V. Lomonosov Moscow State University, 119899, Moscow, USSR aut NATIONALLICENCE 700 1- Krasnoshchiokov Sergei Molecular Spectroscopy Laboratory, Department of Chemistry, M. V. Lomonosov Moscow State University, 119899, Moscow, USSR aut NATIONALLICENCE 700 1- George Philip American Research Institute, Suite 1212, 19082, Upper Darby, PA, USA aut NATIONALLICENCE 700 1- Bock Charles American Research Institute, Suite 1212, 19082, Upper Darby, PA, USA aut NATIONALLICENCE 773 0- Structural Chemistry Kluwer Academic Publishers 3/1(1992-02-01), 15-26 1040-0400 3:1<15 1992 3 11224 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer