Electron-based descriptors in the study of physicochemical properties of compounds

Publication date: Available online 8 November 2017 Source:Computational and Theoretical Chemistry Author(s): Vladimir Potemkin, Maria Grishina Recently invented AlteQ method for estimation of electron density of compounds was developed in the current work. AlteQ Slater-type electron density functions were approximated by Gaussians for fast estimation of electron overlaps. The obtained approach was named AlteQ-G. AlteQ-G 3D maps of electron density computed for organic and inorganic molecules were compared to the experimentally obtained high-resolution X-ray diffraction (HRXRD) data. Different electron-based characteristics derived from AlteQ-G molecular description were suggested and applied for quantitative “structure-property” relationships (QSPR) study. Furthermore, obtained relationships showed that different physicochemical properties of compounds such as enthalpy, entropy, Gibbs free energy, pKa values, liquid densities can be estimated using AlteQ-G molecular description. The physicochemical properties of compounds as well as molecular and atomic electron-based descriptors can be computed on-line using AlteQ-G method at www.chemosophia.com web page. Graphical abstract

Source: Computational and Theoretical Chemistry - November 9, 2017 Category: Chemistry Source Type: research