Original scientific paper

https://doi.org/10.5562/cca3065

Ab Initio Prediction of the Stable Polymorphs of 4-amino-3,5-dinitrobenzamide (DOPLOL)

Arputharaj David Stephen ; Department of Physics, Sri Shakthi Institute of Engineering and Technology, Coimbatore, India. 641062
Pallipurath Veleelath Nidhin ; Department of Physics, Sri Shakthi Institute of Engineering and Technology, Coimbatore, India. 641062
Ponnusamy Srinivasan ; Department of Physics, C. Kandaswami Naidu College for men, Chennai, India. 600102

Abstract

An ab initio crystal structure prediction study, starting from gas phase optimization of the molecule at the B3LYP level, with crystal structure generation using a global search algorithm, and lattice energy minimization within an exp-6 repulsion -dispersion potential, was carried out to generate the stable lattice energy minima of 4-amino-3,5-dinitrobenzamide (DOPLOL). The hypothetical structures with favorable packing and cell volume generated from the global search were reminimizedwith a distributed multipole model of the charge density of the molecule. The possible stable polymorphs of DOPLOL from the lower energy region of the generated energy landscape plot were analyzed. The hypothetical lattice energy minimized DOPLOL structures with packing motifs and intermolecular short contacts similar to known experimental DOPLOL crystal structures were analyzed in detail to authenticate the energy landscape. Thermodynamic stability of theoretically predicted structures of DOPLOL were verified from the second derivative mechanical properties evaluated from the hessian matrix and simulated PXRD patterns were generated.

This work is licensed under a Creative Commons Attribution 4.0 International License.

Keywords

ab initio crystal structure prediction; polymorphs; PES scan; lattice energy minimization; finger print plot

Hrčak ID:

182673

URI

https://hrcak.srce.hr/182673

Publication date:

2.1.2017.

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