A5045607547- Free Radicals and Antioxidants
- Synthesis and Properties of Aromatic Compounds
- Graph theory and applications
- Photochemistry and Electron Transfer Studies
- Advanced Chemical Physics Studies
- Catalytic Cross-Coupling Reactions
- Computational Drug Discovery Methods
- Chemical Reaction Mechanisms
- Asymmetric Hydrogenation and Catalysis
- Fullerene Chemistry and Applications
- Chemical Thermodynamics and Molecular Structure
- Synthetic Organic Chemistry Methods
- Synthesis and biological activity
- Asymmetric Synthesis and Catalysis
- Synthesis and Characterization of Heterocyclic Compounds
- Electrochemical Analysis and Applications
- Phytochemicals and Antioxidant Activities
- Ionic liquids properties and applications
- Various Chemistry Research Topics
- Organometallic Complex Synthesis and Catalysis
- Structural and Chemical Analysis of Organic and Inorganic Compounds
- Carbon dioxide utilization in catalysis
- Photochromic and Fluorescence Chemistry
- Inorganic and Organometallic Chemistry
- Coordination Chemistry and Organometallics
University of Kragujevac
2012-2022
Institut Sains dan Teknologi Al-Kamal
2011
Institute of Economic Sciences
2007
Institute of General and Physical Chemistry
2006
Arcadia
2002
It has been generally accepted that, due to high ionization potential values, single electron transfer followed by proton (SET-PT) is not a plausible mechanism of antioxidant action in flavonoids. In this paper the SET-PT quercetin (Q) was examined revealing possible reaction paths once formed radical cation (Q+˙) at M0-52X/6311+G(d,p) level theory. The deprotonation Q+˙ simulated examining its chemical behavior presence three bases: methylamine (representative neutral bases), MeS anion...
The UV-vis properties of 22 natural phenolic compounds, comprising anthraquinones, neoflavonoids, and flavonoids were systematically examined. time-dependent density functional theory (TDDFT) approach in combination with the B3LYP, B3LYP-D2, B3P86, M06-2X functionals was used to simulate spectra investigated compounds. It shown that all methods exhibit very good (B3LYP slightly better) performance reproducing examined spectra. However, shapes Kohn-Sham molecular orbitals (MOs) involved...
Our investigation elucidates the structure of intermediate in first stage carboxylation reaction potassium phenoxide. Under reduced pressure carbon dioxide complex is not solvated with CO(2) molecules. conditions phenoxide-carbon one or two One added moieties performs an electrophilic attack on benzene ring, whereas old moiety becomes a molecule solvent. findings are good accord experimental results obtained by NMR and IR measurements.
Vanillic Mannich bases were catalytically synthesized, and their cytotoxic antioxidative activities examined.
In this work the scavenging capacities of biologically active phloroglucinol (1,3,5-trihydroxybenzene, THB-OH) and structurally similar 2,4,6-trihydroxypyridine (THP-OH) towards HO˙ were examined. This task was realized by means density functional theory, through investigation all favorable antioxidative pathways in two solvents different polarity: benzene water. It found that both compounds conform to hydrogen atom transfer (HAT) radical adduct formation (RAF) mechanisms. water, mechanisms...
The mechanisms of the carboxylations lithium, potassium, rubidium, and cesium phenoxides are investigated by means DFT method with LANL2DZ basis set. It is shown that reactions all alkali metal carbon dioxide occur via very similar reaction mechanisms. can proceed in ortho para positions. exception lithium phenoxide which yields only salicylic acid Kolbe−Schmitt reaction. found yield substituted product increases increasing ionic radius used. An explanation for this experimental theoretical...
An innovative route for the construction of 2-oxo and thioxo-1,2,3,4-tetrahydropyrimidines was delineated through a multicomponent reaction under Biginelli conditions, starting from different aromatic aldehydes, ?-ketoesters urea or thiourea. Proper choice copper complex (PhNH3)2CuCl4, as novel homogeneous catalyst, enables facile, efficient, inexpensive mild experimental conditions. Moreover, we present first application this salts in organic synthesis ever. The obtained products are high...
A comprehensive examination of the solvation enthalpies and Gibbs energies proton electron in twenty solvents different polarities was carried. Eleven quantum mechanical methods were applied conjunction with 6-311++G(d,p) basis set C-PCM model. It found that produce consistent values for enthalpy energy all solvents, while corresponding are mutually notably different. The fact Minnesota functionals often produced inconsistent indicates their unreliable performance without SMD model, whereas...
It is shown that some Kekul?an fluoranthenes are diradicals and their ground state a triplet. In the energetically less favorable singlet state, these hydrocarbons also exhibit pronounced diradical character. The character y of compounds under investigation was estimated using unrestricted symmetry-broken (yPUHF) complete active space (yNOON) methods. found yPUHF values better reproduce investigated hydrocarbons. SOMO SOMO-1 structure occupy different parts with small shared region,...