Quantum chemical calculation of the structure, dipole moment, and polarizability of O-isopropyl methylphosphonofluoridate in the gas phase
A.V. Lebedev
Closed Joint Stock Company "SPETSPRIBOR", Tula, 300028 Russia
Keywords: O-изопропилметилфторфосфонат, квантово-химический расчет, геометрические параметры, конформер, дипольный момент, поляризуемость, O-isopropylmethylfluorophosphonate, quantum chemical calculation, geometric parameters, conformer, dipole moment, polarizability
Abstract
Six conformers of O-isopropylmethylfluorophosphonate (IMFP) are revealed. Their geometric parameters, dipole moments, and polarizabilities are calculated. The applicability of methods chosen for the calculation of the structure and mentioned properties of IMFP conformers (phosphoryl compounds not noted for conformational diversity) is evaluated. The features of the IMFP structure and stereochemistry are considered.
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