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Synthesis, structural exploration, spectral and combinatorial analysis of racemic-3-isobutyl-5-phenyl-5-(pyridin-4-yl)imida-zolidine-2,4dione: Comparison between experimental and DFT calculations

Authors: 
S.B. Benaka Prasad a , S. Naveen a, * , C.S. Ananda Kumar b, c , N.K. Lokanath , Iqab Daraghmeh e , Kakarla Raghava Reddy f , Ismail Warad g, ** d , A.V. Raghu a
ISSN: 
0022-2860
Journal Name: 
Journal of Molecular Structure
Volume: 
1167
Issue: 
2018
Pages From: 
215
To: 
228
Date: 
Thursday, May 3, 2018
Keywords: 
Condensation XRD Crystal structure Hirshfeld surface DFT-computation
Abstract: 
New racemic 3-isobutyl-5-phenyl-5-(pyridin-4-yl)imidazolidine-2,4-dione was synthesized, isolated, characterized spectrally, thermally and finally the structure was confirmed by X-ray diffraction studies. Both XRD and DFT/B3LYP/6-31G(d,p) optimized structures of the compound revealed the diketo monomer as favored tautomer isomer structure. The molecular geometry optimization parameters were compared with the experimental XRD results. The electronic spectrum which allocated basis of the TDSCF result and the MO energy level diagram were compared with the experimental one. The electrophilic and nucleophilic receptors and acceptor functional groups with their interactions on the molecule surface was established by packing diagrams and then compared with Hirshfeld surface, electrostatic potential map and Mullikan population theoretical calculations. The experimental H NMR results, compared to the theoretical ACD-lab and NMR-db showed an excellent agreement. The desired organic compound revealed a high thermal stability in an open atmosphere.