Mugeshini, S. and Santhakumari, R. and Rajeswari, N. and Amudha, G. and Chandrika, D. and Sagadevan, Suresh (2021) Growth and computational studies on vanillin isoniazid single crystals. Chinese Journal of Physics, 72. pp. 229-239. ISSN 0577-9073, DOI https://doi.org/10.1016/j.cjph.2021.04.025.
Full text not available from this repository.Abstract
In this paper, we performed the synthesis, characterization, and computational studies on Vanillin isoniazid (VIN) single crystals grown by the slow evaporation solution growth technique. The crystalline perfection and monoclinic crystal structure with space group Cc have been confirmed using single-crystal X-ray diffraction and powder X-ray diffraction method. The presence of various functional groups has been identified by FTIR and Raman spectroscopy. These data are in good agreement with theoretical and experimental values of FT-IR, FT-Raman.The optical absorption studies were carried out for the grown crystal VIN which has been analyzed by UV-Vis-NIR spectroscopy. Thermogravimetric (TG) and differential thermal analysis (DTA) were carried out to characterize the thermal stability of the VIN crystals. The quantum chemical calculations for VIN crystal are performed at the B3LYP, B3PW91, levels of theory with the 6-311++G(d,p) basis set. Finally, inter-and intramolecular charge transfer, hyper conjugative interaction of the compound is investigated from natural bond orbital (NBO) analysis. The Mulliken atomic charge of VIN single crystal has been investigated using theoretical calculations.
| Item Type: | Article |
|---|---|
| Funders: | UNSPECIFIED |
| Uncontrolled Keywords: | Vanillin isoniazid; Single-crystals; Growth from solution; X-ray diffraction; TGA/DTA; DFT; Molecular electrostatic potential; NBO |
| Subjects: | Q Science > Q Science (General) T Technology > T Technology (General) |
| Divisions: | Nanotechnology & Catalysis Research Centre |
| Depositing User: | Ms Zaharah Ramly |
| Date Deposited: | 29 Jul 2022 14:55 |
| Last Modified: | 29 Jul 2022 14:55 |
| URI: | http://eprints.um.edu.my/id/eprint/28298 |
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