Ab initio structures and vibrational analysis of two planar configurations of 1,3,5-hexatriene
1986; Elsevier BV; Volume: 148; Issue: 1-2 Linguagem: Inglês
10.1016/0166-1280(86)85011-4
ISSN1872-7999
AutoresC. W. BOCK, Yu. N. Panchenko, S.V. Krasnoshchiokov, В.И. Пупышев,
Tópico(s)Inorganic Fluorides and Related Compounds
ResumoThe geometrical parameters of the tTt-hexatriene-1,3,5 and tCt-hexatriene-1,3,5 molecules have been computed at the RHF/6–31G level. The structures of both molecules are found to be planar in this approximation. The force fields of these molecules were calculated at the HF/6–31G//HF/6–31G level. The vibrational analyses of both molecules and their 2,3,4,5-tetradeuteroanalogues made it possible to refine the assignment of some experimental vibrational frequencies. The calculated mean amplitudes of vibrations of the non-deuterated molecules are compared with the experimental ones.
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