In this investigation, the interaction of C20 and Si2H2 molecules was explored in the M06-2X/6-311++G(d,p)level of theory in gas solution phases. The obtained interaction energy values with standard method werecorrected by basis set superposition error (BSSE) during the geometry optimization for all molecules atthe same level of theory. Also, the bonding interaction between th...

Deep eutectic solvents (DESs) have always been attractive to scientists due to their wide range of applications, a great interest in diverse fields including nanotechnology due to their unique properties as new green solvents. It used large-scale for chemical and electrochemical synthesis nanomaterial. DESs have had also active role in improving the size and morphology of nanomaterial during sy...

A two-step acid/base-catalyzed silica gel has been aged in alcohol and water baths followed by various aprotic solvents with a wide range of surface tensions. Low temperature (CO 2) and high temperature (ethanol) aerogels were also prepared. The physical and chemical structures of gels dried from aprotic solvents were studied by a series of techniques (29Si MAS-NMR, nitrogen adsorption, SAXS, e...

Chemical catalysis plays an important role in the modern chemical industry. The high demand for the products of industrial catalysis increases the need for development of solvent media that are both economical and environmentally friendly. Previous research efforts have focused on primarily supercritical CO2 (scCO2) and mixtures of scCO2 with other solvents such as acetonitrile, toluene, ethano...

It is shown that coordination chemical and extrathermodynamic models may be successfully applied to the qualitative and also quantitative description of fundamental chemical equilibria and reaction rates in non-aqueous solvents. Applications include: formation of charge transfer complexes, electrochemical reduction of metal cations, ionization of covalent compounds, ion association phenomena, o...

New chiral derivatizing agents have been prepared through a simple, short-step synthesis. The absolute configuration of α-chiral carboxylic acids can be assigned on the basis of the NMR chemical shift difference between diastereomeric esters. Because of the modular structures of the agents, the anisotropic effect could be easily manipulated to afford large chemical shift differences even in pol...

Deep eutectic solvents (DESs) have always been attractive to scientists due to their wide range of applications, a great interest in diverse fields including nanotechnology due to their unique properties as new green solvents. It used large-scale for chemical and electrochemical synthesis nanomaterial. DESs have had also active role in improving the size and morphology of nanomaterial during sy...

CO2 separation using reactive solvents is considered to be a technically viable option for capturing of CO2 from flue gas streams. However, the cost of CO2 capture using conventional solvents such as aqueous solutions of monoethanolamine (MEA) is prohibitively high. Nearly half of the total cost is due to operational costs, of which about 70 to 80% can be contributed to the cost of regeneration...

Relative tautomerization energies, dipole moments and polarizabilities for the tautomers of (R)-4-amino-1,2oxazolidin-3-one (Cycloserine) was studied by quantum-chemical calculations, using the HF and DFT(B3LYP) level of theory with the 6-311++G(d,p) basis set in the gas phase and different solvents using SCRF model, with full geometry optimization. Entropies, enthalpies, Gibbs free energies an...

This paper describes the development of a method to calculate the overall "greenness" of a pharmaceutical process that uses multiple solvents. This calculation is made by taking into account various environmental parameters and determining an overall greenness index. Through this method a scientist or engineer can effectively determine alternative, "greener" solvents or processes based on the u...