Pathways of conformational isomerization of 4-phenyl-1,3-dioxane |
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| Authors: | V. V. Kuznetsov A. E. Kuramshina S. A. Bochkor |
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| Affiliation: | (1) Department of Biochemistry & Molecular Biology, Pennsylvania State University, H171, Milton S. Hershey Medical Center, 500 University Drive, 17033 Hershey, PA, USA |
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| Abstract: | A study of the potential energy surface of 4-phenyl-1,3-dioxane by non-empirical quantum chemical RHF/STO-3G and 6-31G(d) approximations reveals six energetically inequivalent pathways of conformational isomerization of equatorial and axial chair forms. |
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