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

Conformers of the biologically active compounds CH 3 P(O)(OR)(SCH 2 CH 2 NR 2 ′ ), where ( I ) R = i -C 4 H 9 , R′ = C 2 H 5 and ( II ) R = C 2 H 5 , R′ = i -C 3 H 7 , are calculated within the AM1 level of theory. The elongated and twisted forms with maximum and minimum distances between a nitrogen...

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Bibliographic Details
Published in:Russian Journal of Physical Chemistry A 2017, Vol.91 (1), p.100-105
Main Authors: Strukov, O. G., Kondrat’ev, V. B., Vlasova, Z. V., Petrunin, V. A.
Format: Article
Language:English
Subjects:
Chemistry
Chemistry and Materials Science
Nitrogen
Physical Chemistry
Protonation
Structure of Matter and Quantum Chemistry
Tetrahedra
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Summary:Conformers of the biologically active compounds CH 3 P(O)(OR)(SCH 2 CH 2 NR 2 ′ ), where ( I ) R = i -C 4 H 9 , R′ = C 2 H 5 and ( II ) R = C 2 H 5 , R′ = i -C 3 H 7 , 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.
ISSN:0036-0244
1531-863X
DOI:10.1134/S0036024417010289