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Synthesis, NMR characterization, DFT and anti-corrosion on carbon steel in 1M HCl of two novel 1,5-benzodiazepines polarization, electrochemical impedance spectroscopy (EIS) methods at various concentrations from 10−3 to 10
Conformational analysis of n-alkyl-n-[2-(Diphenylphosphoryl) ethyl]amides of diphenylphosphorylacetic acid: Dipole moments, ir spectroscopy, dft study-(diphenylphosphoryl)ethyl]diphenylphosphorylacetamide was carried out by the methods of dipole moments, IR
Quantum-Chemical DFT Calculation of the Molecular Structures of “Template” Heteroligand (6666)Macrotetracyclic 3d M(II) Chelates with a 16-Membered Macrocyclic Ligand and Cl− Ions calculated by the DFT OPBE/TZVP method with the Gaussian 09 program package. The bond lengths and angles
The Use of the DFT PBE/TZVP and INDO/SM Quantum Chemical Methods in the Calculations of Molecules of Porphyrazine and PhthalocyaninesThe Use of the DFT PBE/TZVP and INDO/SM Quantum Chemical Methods in the Calculations of Molecules
Hydration of copper(II) amino acids complexes, lysine, and aspartic acid was studied by DFT and MD simulation methods. The distances between copper
Combined EPR and DFT study of the copper(II) complexes with N-phosphoryl thioureas between trans-S,N and cis-S,N-isomers have been revealed and described by EPR method. In contrast to more
Electroluminescence of halogen complexes with monovalent copper: oled devices and DFT modeling/CAM-B3LYP method are studied. It is shown that S0 → S1 and S0 → T1 electronic transitions are excitations
Effect of core substituents on the intramolecular exchange interaction in N,N′-dioxy-2,6-diazaadamantane biradical: DFT studies atoms adjacent to the nitroxyl groups have been performed by the UB3LYP/6-311++G(2d,2p) method. Using
Modeling K+ and Ag+ complexation by thiacalix[4]arene amides using DFT: The role of intramolecular hydrogen bonding studied using density functional theory (DFT) in the gas phase. To account for the conformational
Conformational Analysis of Tris(3-methylphenyl)phosphine and Its Chalcogenides chalcogenides has been performed by methods of dipole moments, IR spectroscopy, and quantum chemistry [DFT B3PW
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