Polarizable continuum model solvation analysis of halogenated pyrazole derivatives
โ Scribed by Sathyanarayanamoorthi Venkatachalam; Kannappan Venu; Sukumaran Karuppanan
- Book ID
- 113805984
- Publisher
- Elsevier Science
- Year
- 2012
- Tongue
- English
- Weight
- 245 KB
- Volume
- 169
- Category
- Article
- ISSN
- 0167-7322
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๐ SIMILAR VOLUMES
Quantum mechanical solvation analysis accounts for electric and electro static components of solvation by microscopic surface tension. Solvation analysis is performed for two halo substituted phenyl 1H pyrazole-5 amines in different solvents. The free energy and its components such as electrostatic
The implementation of density functional theory within the polarizable continuum model for solvation is reported. Test calculations are performed on a set of representative compounds and the resulting free energies of hydration, dGhydrr are compared with experimental data and Hartree-Fock calculatio