6 research outputs found
The Nature of the Interaction of Dimethylselenide with IIIA Group Element Compounds
The
first systematic theoretical study of the nature of intermolecular
bonding of dimethylselenide as donor and IIIA group element halides
as acceptors was made with the help of the approach of Quantum Theory
of Atoms in Molecules. Density Functional Theory with “old”
Sapporo triple-ζ basis sets was used to calculate geometry,
thermodynamics, and wave function of Me<sub>2</sub>Se···AX<sub>3</sub> complexes. The analysis of the electron density distribution
and the Laplacian of the electron density allowed us to reveal and
explain the tendencies in the influence of the central atom (A = B,
Al, Ga, In) and halogen (X = F, Cl, Br, I) on the nature of Se···A
bonding. Significant changes in properties of the selenium lone pair
upon complexation were described by means of the analysis of the Laplacian
of the charge density. Charge transfer characteristics and the contributions
to it from electron localization and delocalization were analyzed
in terms of localization and delocalization indexes. Common features
of the complexation and differences in the nature of bonding were
revealed. Performed analysis evidenced that gallium and indium halide
complexes can be attributed to charge transfer-driven complexes; aluminum
halides complexes seem to be mainly of an electrostatic nature. The
nature of bonding in different boron halides essentially varies; these
complexes are stabilized mainly by covalent Se···B
interaction. In all the complexes under study covalence of the Se···A
interaction is rather high
Derivatives of 1-phenyl-3-methylpyrazol-2-in-5-thione and their oxygen analogues in the crystalline phase and their tautomeric transformations in solutions and in the gas phase
Synthesis and Antifungal Activity of β-Hydroxysulfides of 1,3-Dioxepane Series
Synthesis of β-hydroxysulfides of 1,3-dioxepane series and their further functionalization were performed. Chiral β-hydroxysulfides were separated into enantiomers using enzymatic acylation by lipase PS. Study of antifungal activity of the obtained compounds showed that some enantiomerically pure 6-arylthio-1,3-dioxepan-5-ols represent promising antifungal drug candidates