Benaka Prasad, S. B. and Naveen, S. and Ananda Kumar, C. S. and Lokanath, N. K. and Raghu, A. V. and Daraghmeh, Iqab and Reddy, K. Raghava and Warad, Ismail (2018) Synthesis, structural exploration, spectral and combinatorial analysis of racemic-3-isobutyl-5-phenyl-5-(pyridin-4-yl)imida-zolidine-2,4-dione: Comparison between experimental and DFT calculations. Journal of Molecular Structure, 1167. 215 - 226. ISSN 0022-2860
Full text not available from this repository. (Request a copy)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 TD-SCF 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 1H 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.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | Condensation, XRD, Crystal structure, Hirshfeld surface, DFT-computation |
| Subjects: | D Physical Science > Material Science |
| Divisions: | Department of > Material Science |
| Depositing User: | Manjula P Library Assistant |
| Date Deposited: | 06 Jul 2019 08:08 |
| Last Modified: | 19 Jul 2022 05:24 |
| URI: | http://eprints.uni-mysore.ac.in/id/eprint/4831 |
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