Mohan, C. Gopi published the artcileElectrostatic potential mapping using hybridization displacement charge: atomic parameters and transferability of charge and potential, Category: alcohols-buliding-blocks, the publication is International Journal of Quantum Chemistry (1998), 66(2), 149-156, database is CAplus.
Mol. electrostatic potential (MEP) maps and MEP-derived charges for certain mols. were studied by the ab initio approach using the 6-31G basis set. These results were used to obtain the parameters (K and ζ) for fluorine, sulfur, and chlorine required for the hybridization displacement charge (HDC) calculations employing the MNDO and AMI methods. The HDC combined with Loewdin charges, distributed continuously in three-dimension spherically and sym., were shown to reproduce ab initio MEP features of mols. fairly well. This method of computing the MEP was applied to two mols. of pharmacol. importance, namely, dimaprit and mustard gas. It is shown by studying the cis and trans forms of two amino acids that transferability of the MEP is appreciably less acceptable than that of charges in going from one conformation to the other.
International Journal of Quantum Chemistry published new progress about 17236-59-8. 17236-59-8 belongs to alcohols-buliding-blocks, auxiliary class Thiophene,Alcohol, name is Thiophen-3-ol, and the molecular formula is C4H4OS, Category: alcohols-buliding-blocks.
Referemce:
https://en.wikipedia.org/wiki/Alcohol,
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