Kinetic resolution of (±)-2,3-dihydro-3-methyl-4H-1,4-benzoxazine in the reaction with (S)-naproxen chloride: a theoretical study

Experimental and Theoretical Studies of Green Synthesized Cu2O Nanoparticles Using Datura Metel L

“…Calculation of the thermodynamic and surface characteristics of Cu 2 O thin lms at all temperatures was carried out using MERA software with periodic boundary conditions along with a, b and c axes of Cu 2 O unit cell like it were described in [20,21] and applied in studying organic, inorganic and combined systems in [20][21][22][23][24][25][26][27][28][29][30][31][32][33][34][35][36][37].…”

Fluorinated benzazoles and benzazines

“…Our interest toward this subject comes from the fact that fluorinated azaheterocycles are associated with a broad range of biological activities and a high potency exhibited by its many derivatives. This field of SCHEME 38 SCHEME 39 SCHEME 40 heterocyclic chemistry appears to be an intriguing subject for further research and development of new drugs.…”

Adsorption of Native Amino Acids on Nanocrystalline TiO2: Physical Chemistry, QSPR, and Theoretical Modeling

“…Modeling of titanium dioxide complexes with amino acid zwitterions and energy minimization by geometrical parameters were carried out within the MOPS algorithm in the combined force field MM3/MERA with a continual account of the solvent influence according to the MERA model . The applicability of this approach for studying organic, inorganic, and combined systems was previously shown elsewhere. − The MOPS algorithm was used for the modeling of oxyhydrate gel formation, ,, for the modeling of crystal structures of triosmium clusters, ,,,,,, for the study of organic molecule complexation during chemical reactions, ,,,,,, for the modeling of protein affinity, and for the modeling of crystal structures and interaction energies of gas hydrates. , The calculated energies, thermodynamic characteristics (such as enthalpies, entropies, Gibbs-free energies), modeled structures of complexes, crystals, and clusters, and predicted yields, rates, and regio- and stereospecificity of reactions were in a good agreement with the experimental ones, which are shown enough in the above-listed publications.…”

“…The total energy of a system TiO 2 –solvent–amino acid ( E T ) was calculated using eq − where K is the number of system components n ; N n and N l are the numbers of atoms of n th and l th components, correspondingly; E ij is the interaction energy between i th and j th atoms of n th and l th components, correspondingly (sum of Coulomb and van der Waals energies); k is the Boltzmann constant; T is the absolute temperature; R ij is the distance between i th and j th atoms; and χ n and χ l are concentrations (mole doles) of n th and l th components, correspondingly. Thus, concentrations of all components of the solution, including the solvent, were taken into account.…”