Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5416384 | Journal of Molecular Structure: THEOCHEM | 2010 | 4 Pages |
Abstract
We present conformational preferences, energies and dipole moments for six-membered ring cyclic phosphine oxides with phenyl substitution on phosphorus. Conformers found by molecular dynamics were fully optimized at the RHF B3LYP/6-31Gâ and MP2/6-31Gâ levels of theory. We compare the results of calculations against some experimental results. We discuss the reasons for the perpendicular vs. parallel preference of the phenyl group either in axial or equatorial orientation.
Related Topics
Physical Sciences and Engineering
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Physical and Theoretical Chemistry
Authors
Victor M. Rosas-Garcia, Susana T. Lopez-Cortina, Ariadna Chavarria-Resendez,