Ab initio prediction of the polymorphic structures of pyrazinamide: A validation study
| Autor: | Arputharaj David Stephen, P. V. Nidhin, P. Srinivasan |
|---|---|
| Rok vydání: | 2016 |
| Předmět: |
Lattice energy
010405 organic chemistry Chemistry Hirshfeld surface Intermolecular force Thermodynamics General Chemistry Crystal structure Dihedral angle polymorphs 010402 general chemistry 01 natural sciences 0104 chemical sciences PES scan lcsh:Chemistry Crystallography Sphere packing lcsh:QD1-999 Lattice energy minimisation Potential energy surface Distributed multipole analysis Ab initio crystal structure prediction Conformational isomerism |
| Zdroj: | Journal of the Serbian Chemical Society, Vol 81, Iss 7, Pp 763-776 (2016) |
| ISSN: | 1820-7421 0352-5139 |
| DOI: | 10.2298/jsc151210046d |
| Popis: | A validation study to predict the possible stable polymorphs of Pyrazinamide within a low energy conformational region of the flexible torsion angle was made through a potential energy surface (PES) scan by gas phase optimisation using the MP2/6-31G(d,p) method. Hypothetical crystal structures with favourable packing density for each of the stable conformers generated from the PES scan were generated using a global search with a repulsion only potential field. The densest crystal structures with stable energy were analyzed with more accurate lattice energy minimisation via distributed multipole analysis using a repulsion-dispersion potential. The stability of the predicted crystal structures with similar close packing to the known experimental polymorphs of Pyrazinamide molecule was analyzed by inspecting their intermolecular short contacts. Studies to analyze the second derivative mechanical properties from the hessian matrix were carried out to emphasise the thermodynamic stability of predicted polymorphs of Pyrazinamide. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|