Valence force field calculations of trans-stilbene and some of its symmetrically deuterated isotopomers |
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| Institution: | 1. Instituto de Química de São Carlos, Universidade de São Paulo, Avenida Trabalhador São-Carlense 400, São Carlos, SP, Brazil;2. Departamento de Química, Universidade Federal do Espírito Santo, Rua Fernando Ferrari, 514, Vitória, ES, Brazil;3. Instituto de Química, Universidade Estadual Paulista — Campus Araraquara, Rua Prof. Francisco Degni, 55, Araraquara, SP, Brazil;4. Embrapa Instrumentação, Rua XV de Novembro 1452, São Carlos, SP 13560-970, Brazil |
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| Abstract: | A planar model of trans-stilbene (tSB) for modified valence force field calculations was assumed. Twenty seven force constants were used to reproduce 245 solution wave numbers for in-plane vibrations of tSB, α, α′-D2-tSB, 2,3,4,5,6,2′,3′,4′,5′,6′-D10- −tSB and D12-tSB, as well as of four benzene isotopomers. The calculated force field reproduces well the ring vibrations and potential energy distribution indicates the couplings of ring and ethylenic vibrations. For a more reliable assignment vibrational data from other tSB isotopomers should be taken into account. |
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