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Mar 14, 2016Open Access
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...
Sep 22, 2015Open Access
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...
Sep 24, 2014Open Access
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...
Jun 23, 2014Open Access
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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