Apparent basicities of the surfaces characterizing the dominant crystal habits of distinct polymorphic forms of 4-aminosulfonamide.

ABSTRACT: A new approach for estimating local basicities/acidities of groups exposed on crystal surfaces was formulated and validated. The model, constructed within a quantitative structure-property relationship (QSPR) framework, allowed the expression of the protonic properties of amine and sulfonamide groups as functions of simple molecular descriptors of geometric types. This enabled the application of a QM/MM approach for the structural optimization of SNM molecules located on the surfaces of the dominant crystal habits. The obtained pKa values were used for classification of the protonic properties of four p-aminosulfonamide (SNM) polymorphs. The computed distributions of the surface pK a values suggested that, for all polymorphs, the amino group has statistically the same proton-accepting abil

SUBMITTER: Cysewski P 

PROVIDER: S-EPMC4107284 | biostudies-literature | 2014 Jul

REPOSITORIES: biostudies-literature