3 years ago

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

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

Publisher URL: www.sciencedirect.com/science

DOI: S2210271X17304802

You might also like
Discover & Discuss Important Research

Keeping up-to-date with research can feel impossible, with papers being published faster than you'll ever be able to read them. That's where Researcher comes in: we're simplifying discovery and making important discussions happen. With over 19,000 sources, including peer-reviewed journals, preprints, blogs, universities, podcasts and Live events across 10 research areas, you'll never miss what's important to you. It's like social media, but better. Oh, and we should mention - it's free.

  • Download from Google Play
  • Download from App Store
  • Download from AppInChina

Researcher displays publicly available abstracts and doesn’t host any full article content. If the content is open access, we will direct clicks from the abstracts to the publisher website and display the PDF copy on our platform. Clicks to view the full text will be directed to the publisher website, where only users with subscriptions or access through their institution are able to view the full article.