QUANTUM CHEMICAL CALCULATION OF THE STRUCTURE, DIPOLE MOMENT, AND POLARIZABILITY OF O-METHYL METHYLPHOSPHONOFLUORIDATE IN THE GAS PHASE
A. V. Lebedev
Closed Joint-Stock Company “SPETSPRIBOR”, Tula, Russia
Keywords: O-methyl methylphosphonofluoridate, quantum chemical calculation, geometric parameters, conformer, dipole moment, polarizability
Abstract
Two conformers of O-methyl methylphosphonofluoridate (MMPF) are found. Their geometric parameters, dipole moments, and polarizabilities are calculated. It is shown that the methods and basis sets chosen for phosphoryl compounds not having conformational diversity are applicable to the calculation of the structure and mentioned properties of MMPF conformers. The features of the MMPF structure and stereochemistry are considered.
DOI: http://dx.doi.org/10.1134/S0022476615030014
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