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

被引：0
|
作者：
A. V. Lebedev
机构：
[1] Closed Joint Stock Company “SPETSPRIBOR”,
来源：
Journal of Structural Chemistry | 2016年 / 57卷
关键词：
O-isopropyl methylphosphonofluoridate; quantum chemical calculation; geometric parameters, conformer; dipole moment; polarizability;
D O I：
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中图分类号：
学科分类号：
摘要：
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.
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页码：1057 / 1067
页数：10
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