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Friedel-Crafts Reaction of Vinyltrimethoxysilane with Styrene and Composite Materials on Their Base

Friedel-Crafts alkylation reaction of vinyltri-methoxysilane with styrene was performed in the pres-ence of anhydrous AlCl3. Alkoxy(4-vinylphenethyl)silane has been obtained. The synthesized products were identified by 1H, 13C, COSY NMR, and FTIR spectroscopy. Calculations using the quantum-chemical non-empirical density functional theory (DFT) method for the reaction between vinyltrimethoxysilane and styrene performed for ortho-, meta- and para-positions were discussed.

Basicity and Nucleophilicity Effect in Charge Transfer of AlH3-Base Adducts: Theoretical Approach

This study permits to explore the interactions involved in Lewis acid $\left(\mathrm{AlH}_3\right)$ and Lewis bases: $\mathrm{CO} ; \mathrm{H}_2\mathrm{O} ; \mathrm{NH}_3 ; \mathrm{PH}_3 ; \mathrm{PCl}_3 ; \mathrm{H}_2 \mathrm{S} ; \mathrm{CN}^{-} ; \mathrm{OH}^{-} ; \mathrm{O}_2^{-2} ; \mathrm{F}^{-} ; \mathrm{N}\left(\mathrm{CH}_3\right)_3 ; \mathrm{N}_2 ; \mathrm{N}_2 \mathrm{H}_4 ; \mathrm{N}_2 \mathrm{H}_2 ; \mathrm{C}_5 \mathrm{H}_5 \mathrm{N} ; \mathrm{C}_6 \mathrm{H}_{5^{-}}\mathrm{N}\mathrm{H}_2$.

Investigation and Comparison of Antioxidant Potential of Catechins Present in Green Tea: DFT Study

DFT calculations were applied to compare the antioxidant potential of four major catechins present in green tea. The thermodynamic parameters related to three key mechanisms of primary antioxidant action were investigated in detail. Molecular orbital energies, absolute hardness, electronegativity, and electrophilicity index, which contributed to the radical scavenging were also investigated. The radical scavenging potential of each hydroxyl group of these polyphenolic antioxidants were investigated independently.

Quantum-Chemical Modeling of Hydrosilylation Reaction of Triethoxysilane to Divinylbenzene

Hydrosilylation of triethoxysilane with the mixture of ortho- and para-divinylbenzene in the presen¬ce of Karstedt’s catalyst has been carried out and the corresponding product triethoxy(vinylphenethyl)silane have been obtained. The structure and composition of the obtained product were proved by means of determining molecular mass, molecular refraction, and 1H and 13C NMR spectra data. It was found that the addition reaction proceeds both in ortho-position as well as in para-position.

Assessing the Effects of Substitution and Substituent Position on the Reactivity of Salicylideneaniline Ligands to Coordinate Transition Metal(II) Ions: a DFT Study

The present scientific contribution aims to investigate computationally the effects of substitution and substituent position on the reactivity of a series of salicylideneaniline derivatives ligands containing 13 molecules.

Ferrocenylmethylnucleobases Synthesis, DFT Calculations, Electrochemical and Spectroscopic Characterization

Three ferrocenylmethylnucleobases (FcMeNb) were synthesized and characterized by cyclic voltammetry, electronic absorption, FT-IR and NMR spectroscopy. The energy of frontier molecular orbitals was determined using DFT/B3LYP method combined with 6-311++G(d,p) basis set in acetonitrile. The lower standard rate constant values of the FcMeNb compounds as compared to ferrocene indicated slower electron transfer kinetics.