Phenolic compounds pose a significant risk to the quality of water since they often remain persistent across the water supply chain. For the urban and peri-urban populations that leverage traditional water treatment approaches like boiling and filtration, phenols remain a key challenge since they are persistent micropollutants. In this work, the removal of these compounds has been demonstrated with the help of density functional theory, which, unlike experimental approaches, is less laborious an...

Nanometer Materials  Computational Physics  Theoretical Chemistry 

In order to gain further insights into the structural requirements for anti-tuberculosis activity by chalcone derivatives of 1,3-diphenylprop-2-ene-1-one, quantitative structure activity relationship (QSAR) was performed using genetic function approximation (GFA). Geometry optimization was achieved at the density functional theory (DFT) level using Becke’s three-parameter Lee-Yang- Parr hybrid functional (B3LYP) in combination with the 6-31G* basis set. Subsequently, quantum chemical and molecul...

Theoretical Chemistry 

The tunable nature of the solubility of various compounds, including molecules of pharmaceutical and biological interest, in supercritical fluids (SCFs) makes SCF extraction technology attractive for many separation and purification processes. Among the different influencing parameters, the most important one in the supercritical based processes is the knowledge of solubility of model solute. But, experimental measurement of the solubility of all pharmaceuticals in wide ranges of temperature and...

Thermochemistry  Medicinal Chemistry  Theoretical Chemistry 

The role of the logic and intuition in the chemical engineering is presented. Basic rules of logic in chemical engineering are used: “Construction of mathematical models of chemical engineering structures use the general rules (approximations) of the continuous media mechanics” and “A full correspondence between physical effects and mathematical operators (in the form of functions and their derivatives) in the mathematical models”. The basic mathematical operators as gradient, divergence and Lap...

Chemical Engineering & Technology  Theoretical Chemistry 

We report ab initio studies of the dipole polarizabilities (α) and first static hyperpolarizabilities (β) for a set of substituted hexatriene in which electron donating (D) and electron accepting (A) groups were introduced either end parts of the hexatriene chain NO₂-(CH=CH)₃-D. Geometries of all molecules were optimized at the Hartree-Fock HF/6-311 G(2d,p) level of theory. Polarizabilities of these molecules w

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Computational Chemistry  Organic Polymer Materials  Quantum Chemistry  Theoretical Chemistry