Quantum chemical calculation of the structure, dipole moment, and polarizability of O-isopropyl methylphosphonofluoridate in the gas phase

Аннотация

Six conformers of O-isopropyl methylphosphonofluoridate (IMPF) are revealed. Their geometric parameters, dipole moments, and polarizabilities are calculated. The applicability of methods chosen for the phosphoryl compounds not distinguished by conformational diversity is evaluated for the calculation of the structure and mentioned properties of IMPF conformer. The features of the IMPF structure and stereochemistry are considered.