Conformations and properties of O-Alkyl-S-(2-N,N-dialkylamino)-ethylmethylthiophosphonates
- Authors: Strukov O.G.1, Kondrat’ev V.B.1, Vlasova Z.V.1, Petrunin V.A.1
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Affiliations:
- State Scientific Institute of Organic Chemistry and Technology
- Issue: Vol 91, No 1 (2017)
- Pages: 100-105
- Section: Structure of Matter and Quantum Chemistry
- URL: https://journals.rcsi.science/0036-0244/article/view/169182
- DOI: https://doi.org/10.1134/S0036024417010289
- ID: 169182
Cite item
Abstract
Conformers of the biologically active compounds CH3P(O)(OR)(SCH2CH2NR2′), 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.
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About the authors
O. G. Strukov
State Scientific Institute of Organic Chemistry and Technology
Author for correspondence.
Email: dir@gosniiokht.ru
Russian Federation, Moscow, 111024
V. B. Kondrat’ev
State Scientific Institute of Organic Chemistry and Technology
Email: dir@gosniiokht.ru
Russian Federation, Moscow, 111024
Z. V. Vlasova
State Scientific Institute of Organic Chemistry and Technology
Email: dir@gosniiokht.ru
Russian Federation, Moscow, 111024
V. A. Petrunin
State Scientific Institute of Organic Chemistry and Technology
Email: dir@gosniiokht.ru
Russian Federation, Moscow, 111024