Sibananda G Dash, S. Singh, Tejender S. Thakur
Jan 4, 2019
Citations
0
Influential Citations
3
Citations
Journal
Crystal Growth & Design
Abstract
A structural landscape approach can be advantageous in the identification and assessment of the most probable polymorphs of a given compound. However, the experimental realization of these putative polymorphs remains a challenging endeavor. In this report, we present the utilization of a structural landscape study in the identification and characterization of a new polymorph (form III) of 4-nitrobenzoic acid, which was obtained after 38 years. The reported polymorph was first predicted from the crystal structure prediction computation, then validated by the fluoro substitution method, and finally realized experimentally by utilizing the information deduced from the landscape study. Additionally, the role of crystallizing solvent in promoting the crystal growth of the new polymorph was studied using the Fourier transform infrared and fluorescence spectroscopic data, which sheds some light on the polymorph selection in the solution.