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Growth and computational studies on vanillin isoniazid single crystals

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...

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Main Authors:	Mugeshini, S., Santhakumari, R., Rajeswari, N., Amudha, G., Chandrika, D., Sagadevan, Suresh
Format:	Article
Published:	Elsevier 2021
Subjects:	Q Science (General) T Technology (General)
Online Access:	http://eprints.um.edu.my/28298/
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spelling	my.um.eprints.282982022-07-29T14:55:39Z http://eprints.um.edu.my/28298/ Growth and computational studies on vanillin isoniazid single crystals Mugeshini, S. Santhakumari, R. Rajeswari, N. Amudha, G. Chandrika, D. Sagadevan, Suresh Q Science (General) T Technology (General) 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. Elsevier 2021-08 Article PeerReviewed 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 <https://doi.org/10.1016/j.cjph.2021.04.025>. 10.1016/j.cjph.2021.04.025
institution	Universiti Malaya
building	UM Library
collection	Institutional Repository
continent	Asia
country	Malaysia
content_provider	Universiti Malaya
content_source	UM Research Repository
url_provider	http://eprints.um.edu.my/
topic	Q Science (General) T Technology (General)
spellingShingle	Q Science (General) T Technology (General) Mugeshini, S. Santhakumari, R. Rajeswari, N. Amudha, G. Chandrika, D. Sagadevan, Suresh Growth and computational studies on vanillin isoniazid single crystals
description	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.
format	Article
author	Mugeshini, S. Santhakumari, R. Rajeswari, N. Amudha, G. Chandrika, D. Sagadevan, Suresh
author_facet	Mugeshini, S. Santhakumari, R. Rajeswari, N. Amudha, G. Chandrika, D. Sagadevan, Suresh
author_sort	Mugeshini, S.
title	Growth and computational studies on vanillin isoniazid single crystals
title_short	Growth and computational studies on vanillin isoniazid single crystals
title_full	Growth and computational studies on vanillin isoniazid single crystals
title_fullStr	Growth and computational studies on vanillin isoniazid single crystals
title_full_unstemmed	Growth and computational studies on vanillin isoniazid single crystals
title_sort	growth and computational studies on vanillin isoniazid single crystals
publisher	Elsevier
publishDate	2021
url	http://eprints.um.edu.my/28298/
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score	13.211869

Growth and computational studies on vanillin isoniazid single crystals

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