, Department of Physics, Sri Shakthi Institute of Engineering and Technology, Coimbatore, India
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Journal of the Serbian Chemical Society Vol. 81 No. 7 (2016) - Theoretical Chemistry
Ab initio prediction of the polymorphic structures of pyrazinamide – A validation study
Abstract PDF (3,944 kB) cover letter Fig. 1. Pyrazinamide molecule with the flexible terminal torsion angle Fig. 2. Graph of Energy difference Vs torsion angle N(3)–C(2)–C(1)–N(1). Fig. 3. The crystal energy landscape showing all the possible predicted stable crystal structures of Pyrazinamide molecule along with minimised experimental ï¡ polymorph Fig. 4. Overlay of the predicted and experimental structure (ï¡ polymorph) of Pyrazinamide Fig. 5. (a) 2D finger print short contact plot of experimental ï¡ polymorph with 100% contribution of all atoms to the Hirshfeld surface (b) resolved N•••H/H•••N interactions (c) resolved O•••H/H•••O interactions Fig. 6. (a) 2D finger print short contact plot of theoretically predicted polymorph, Str.7, with 100% contribution of all atoms to the Hirshfeld surface (b) resolved N•••H/H•••N interactions (c) resolved O•••H/H•••O interactions Response to Reviewers Response to Reviewers correctedfig_1_PES_Scan correctedfig_2 correctedfig_3_Overlay of (1) Str8 [blue] with experimental form [green] (2) Str20 [blue] with experimental form [green] and (3) Str99 [blue] with experimental form [green]. correctedfig_4 correctedfig_5 correctedfig_6 correctedfig_7