Experimental and theoretical investigations of the antioxidant activity of 2,2′‐methylenebis(4,6‐dialkylphenol) compounds
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DOI: 10.1002/aoc.3562
Abstract: The antioxidant activity of two primary antioxidants, 2,2′-methylenebis(4-methyl-6-tert-butylphenol) (MMBPH2) and 2,2′-methylenebis(4,6-di-tert-butylphenol) (MDBPH2), has been studied using the 1,1-diphenyl-2-picrylhydrazyl (DPPH) method. The synthesized compounds have been successfully characterized systematically using elemental analyses, infrared, 1H NMR and… read more here.
Keywords: antioxidant activity; investigations antioxidant; theoretical investigations; experimental theoretical ... See more keywords
Theoretical investigations on mechanisms and kinetics of CH2XO2 (X=F, Cl) with Cl reaction in the atmosphere
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-020-4318-7
Abstract: The reactions of the CH2XO2 (X=F, Cl) with chlorine radical have been firstly investigated utilizing the BMC-CCSD//B3LYP method. The comprehensive calculations indicate that the association-elimination and SN2 displacement reaction mechanisms existed on the singlet potential… read more here.
Keywords: ch2xo2 reactions; investigations mechanisms; im1x ch2xoocl; reaction ... See more keywords
Theoretical Investigations of Properties of New Half-Heusler Compounds NiFeZ (Z = Si, Ge)
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Superconductivity and Novel Magnetism"
DOI: 10.1007/s10948-017-4378-9
Abstract: The half-Heusler alloys NiFeZ (Z = Si, Ge) are investigated theoretically in the general framework of Density Functional Theory (DFT). We have calculated structural, mechanical, elastic, electronic, magnetic, and optical properties using WIEN2k simulation package.… read more here.
Keywords: heusler; half heusler; new half; theoretical investigations ... See more keywords
Theoretical investigations on the atmospheric C2H5O2 + ClO reaction
Sign Up to like & getrecommendations! Published in 2018 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2018.03.017
Abstract: Abstract Mechanisms and channels of the C 2 H 5 O 2 + ClO reaction in atmosphere were investigated using quantum chemistry method, i.e., CCSD(T)/6-311++G(2d,2p)//B3LYP/6-311++G(d,p) levels of theory. Our result indicates that the title reaction occurs… read more here.
Keywords: atmospheric c2h5o2; investigations atmospheric; chemistry; reaction ... See more keywords
The water dimer II: Theoretical investigations
Sign Up to like & getrecommendations! Published in 2018 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2018.03.057
Abstract: Abstract As the archetype of aqueous hydrogen bonding, the water dimer has been extensively studied by both theory and experiment for nearly seven decades. In this article, we present a detailed chronological review of the… read more here.
Keywords: water; theoretical investigations; spectroscopy; dimer theoretical ... See more keywords
Theoretical investigations on the kinetics of dimethoxymethane with peroxy radicals
Sign Up to like & getrecommendations! Published in 2020 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2020.137846
Abstract: Abstract The reaction kinetics of dimethoxymethane (DMM) towards H atom abstraction by hydroperoxy and methyl peroxy radicals were investigated using the G4 composite method. All the studied reactions were found to be endothermic and non-spontaneous… read more here.
Keywords: investigations kinetics; dimethoxymethane peroxy; kinetics dimethoxymethane; peroxy radicals ... See more keywords
Spectroscopic and theoretical investigations of phenolic acids in white wines.
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DOI: 10.1016/j.foodchem.2016.11.137
Abstract: Model solutions of white wines containing phenolic acids have been investigated by means of UV-vis, laser induced fluorescence and Raman spectroscopic techniques. In order to interpret the spectra, density functional theory calculations of phenolic acids… read more here.
Keywords: raman; spectroscopic theoretical; phenolic acids; white wines ... See more keywords
Experimental and theoretical investigations on the interaction of l-methionine molecules with α-chymotrypsin in the aqueous solution using various methods.
Sign Up to like & getrecommendations! Published in 2019 at "International journal of biological macromolecules"
DOI: 10.1016/j.ijbiomac.2019.03.080
Abstract: l-Methionine (l-Met) is one of the necessary amino acids that play unparalleled roles, influencing both the protein structure and metabolism. Understanding the interactions between proteins and small molecules can be realized by various perspectives, and… read more here.
Keywords: presence; methionine; presence met; investigations interaction ... See more keywords
Crystal growth, experimental and theoretical investigations of organic NLO material 4-nitrophthalimide
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DOI: 10.1016/j.ijleo.2018.03.129
Abstract: Abstract The adequate size of 4Nitrophthalimide (4-NPT) single crystals has been grown by solution growth slow evaporation technique at room temperature in methanol. The Vibrational and electronic properties of the crystal were analysed by analysing… read more here.
Keywords: crystal growth; growth experimental; theoretical investigations; experimental theoretical ... See more keywords
Experimental and theoretical investigations on low temperature EPR of Cu2+ centers in TiO2 rutile single crystal
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Alloys and Compounds"
DOI: 10.1016/j.jallcom.2017.03.330
Abstract: Abstract We present the results of low-temperature (7–13 K) EPR investigation on Cu 2+ doped rutile TiO 2 with ion implantation. Spin Hamiltonian containing electronic Zeeman and hyperfine terms was used to analyze experimental data since… read more here.
Keywords: temperature epr; low temperature; theoretical investigations; experimental theoretical ... See more keywords
Experimental and theoretical investigations of Cs+ adsorption on crown ethers modified magnetic adsorbent.
Sign Up to like & getrecommendations! Published in 2019 at "Journal of hazardous materials"
DOI: 10.1016/j.jhazmat.2019.03.022
Abstract: Carboxyl Fe3O4 nanoparticles (Fe3O4@R-COOH) modified with 18-Crown-6 ether functional groups have been prepared via an amidation reaction and used as bifunctional adsorbent for Cs+. The adsorbent has a superparamagnetic property, allowing an easy recycling, and… read more here.
Keywords: crown ether; adsorption crown; adsorbent; experimental theoretical ... See more keywords