Conformations and properties of O-Alkyl-S-(2-N,N-dialkylamino)-ethylmethylthiophosphonates

被引：0

作者：

Strukov, O. G. ^{[1
]}

Kondrat'ev, V. B. ^{[1
]}

Vlasova, Z. V. ^{[1
]}

Petrunin, V. A. ^{[1
]}

机构：

[1] State Sci Inst Organ Chem & Technol, Moscow 111024, Russia

来源：

RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A | 2017年 / 91卷 / 01期

关键词：

quantum chemistry; conformations; complexes; electron affinity; O-METHYL METHYLPHOSPHONOFLUORIDATE; QUANTUM-CHEMICAL METHODS; ORGANOPHOSPHORUS COMPOUNDS; MOLECULAR MECHANICS; AB-INITIO; AM1; SPECTROSCOPY; SIMULATION; COMPLEXES;

D O I：

10.1134/S0036024417010289

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Conformers of the biologically active compounds CH3P(O)(OR)(SCH2CH2NR (2) (') ), where (I) R = i-C4H9, R' = C2H5 and (II) R = C2H5, R' = i-C3H7, are calculated within the AM1 level of theory. The elongated and twisted forms with maximum and minimum distances between a nitrogen atom and those of a phosphorus tetrahedron, respectively, and bearing a syn and anti oriented alkoxy group relative to a phosphoryl oxygen, are studied. It is found that the differences between the energy, electronic, and geometric parameters of these forms are apparent in differences between their properties, e.g., the ability to participate in complexation and protonation, reactions that to some extent simulate the interaction between a substance and a biological object.

引用

页码：100 / 105

页数：6

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