Conformations and properties of O-Alkyl-S-(2-N,N-dialkylamino)-ethylmethylthiophosphonates
- Авторлар: Strukov O.1, Kondrat’ev V.1, Vlasova Z.1, Petrunin V.1
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Мекемелер:
- State Scientific Institute of Organic Chemistry and Technology
- Шығарылым: Том 91, № 1 (2017)
- Беттер: 100-105
- Бөлім: 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
Дәйексөз келтіру
Аннотация
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.
Негізгі сөздер
Авторлар туралы
O. Strukov
State Scientific Institute of Organic Chemistry and Technology
Хат алмасуға жауапты Автор.
Email: dir@gosniiokht.ru
Ресей, Moscow, 111024
V. Kondrat’ev
State Scientific Institute of Organic Chemistry and Technology
Email: dir@gosniiokht.ru
Ресей, Moscow, 111024
Z. Vlasova
State Scientific Institute of Organic Chemistry and Technology
Email: dir@gosniiokht.ru
Ресей, Moscow, 111024
V. Petrunin
State Scientific Institute of Organic Chemistry and Technology
Email: dir@gosniiokht.ru
Ресей, Moscow, 111024