Usha, C. and Santhakumari, R. and Jayasree, R. and Bhuvaneswari, M. and Sagadevan, Suresh (2022) Growth, NBO, and vibrational studies combined with intramolecular hydrogen bond interaction of L-Valine lead (II) nitrate complex: DFT. Journal of Molecular Structure, 1249. ISSN 0022-2860, DOI https://doi.org/10.1016/j.molstruc.2021.131570.
Full text not available from this repository.Abstract
The slow evaporation method was used to grow a new semi-organic L-Valine lead (II) nitrate (LVLN) single crystal. Powder X-ray diffraction was used to examine the crystalline quality of the grown crystal LVLN. Fourier-transform infrared (FT-IR) spectroscopy was used to identify characteristic vibrations, which were then compared to simulated spectra at density functional theory (DFT) method. The lower cut-off wavelength was measured to be 262 nm by UV-visible spectral analysis. Thermal stability and its decompositions were investigated for the title compound using thermogravimetric and differential thermal analyses (TG/DTA). Results of DFT calculations with B3LYP functional and a 6-31++G(d,p) basis set were helpful to identify the ground state molecular geometries, vibrational frequencies, Mulliken population analysis on an atomic charge, HOMO-LUMO analysis, first-order molecular hyperpolarizability (beta) properties, and other molecular properties for LVLN. The intramolecular interactions existing inside the crystal have been investigated by Hirshfeld surface evaluation. (C) 2021 Elsevier B.V. All rights reserved.
| Item Type: | Article |
|---|---|
| Funders: | University Grants Commission, India [MRP 6165/2015 (CU)], Tamil Nadu State Council for Higher Education, Tamil Nadu State Council for Science and Technology, Chennai, Tamil Nadu, In-dia [D.O.Rc.No.744/2017] [TNSCST/STP/AR/PS/2014-15] |
| Uncontrolled Keywords: | Semi organic; Slow evaporation; FT-IR; TG-DTA; Density functional theory and Hirshfeld surface |
| Subjects: | Q Science > QD Chemistry |
| Divisions: | Nanotechnology & Catalysis Research Centre |
| Depositing User: | Ms. Juhaida Abd Rahim |
| Date Deposited: | 28 Apr 2022 07:48 |
| Last Modified: | 28 Apr 2022 07:48 |
| URI: | http://eprints.um.edu.my/id/eprint/33752 |
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