aromaticity ϕ and electronegative halogenicity ψ are solvent descriptors that are used in SMx universal solvation models. Aromaticity is a fraction of non-hydrogenic solvent atoms that are aromatic carbon atoms. Electronegative halogenicity is a fraction of non-hydrogenic solvent atoms that are F, Cl, or Br. My question is how to calculate them using molecular structure.
You may look for the following link https://comp.chem.umn.edu/solvation/mnsddb.pdf and should contact the authors for further help.
Hi Debasish Mandal,
Thank you for your advice. I have found one article regarding the calculation of aromaticity and electronegative halogenicity. Group contribution methods are used to determine those two values. However, due to lack of data( ni = number of groups of types), I couldn't calculate using Eqn(88) and Eqn (89). I have contacted the author regarding the issue. Thank you.
Article Solvent Design Using a Quantum Mechanical Continuum Solvation Model
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