Can molecular flexibility control crystallization? The case of para substituted benzoic acids.

ABSTRACT: Despite the technological importance of crystallization from solutions almost nothing is known about the relationship between the kinetic process of nucleation and the molecular and crystal structures of a crystallizing solute. Nowhere is this more apparent than in our attempts to understand the behavior of increasingly large, flexible molecules developed as active components in the pharmaceutical arena. In our current contribution we develop a general protocol involving a combination of computation (conformation analysis, lattice energy), and experiment (measurement of nucleation rates), and show how significant advances can be made. We present the first systematic study aimed at quantifying the impact of molecular flexibility on nucleation kinetics. The nucleation rates of 4 para

SUBMITTER: Tang SK 

PROVIDER: S-EPMC8179050 | biostudies-literature | 2020 Nov

REPOSITORIES: biostudies-literature