Quantitative Analysis the Weak Non-Covalent Interactions of the Polymorphs of Donepezil.

ABSTRACT: Donepezil has polymorphism. Different crystalline forms can exhibit different physicochemical properties and biological activities. Exploration of intermolecular interactions is essential to reveal the formation mechanism and differences in properties of polymorphs. This study explores the weak non-covalent intermolecular interactions of donepezil polymorphs through fully ab initio quantum mechanical methods, semi-empirical methods, and Hirshfeld surface analysis. The results show that the Hirshfeld surface analysis method can clearly and intuitively reveal the intermolecular interactions. Theoretical calculations using the atom-atom Coulomb-London-Pauli (AA-CLP) method were also performed to understand the interaction energies toward the total lattice energy. The value of the lattice ener

SUBMITTER: Xing W 

PROVIDER: S-EPMC9583094 | biostudies-literature | 2022 Oct

REPOSITORIES: biostudies-literature