Growth, NBO, and vibrational studies combined with intramolecular hydrogen bond interaction of L-Valine lead (II) nitrate complex: DFT
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 vibrat...
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| Main Authors: | , , , , |
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| Format: | Article |
| Published: |
Elsevier
2022
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| Subjects: | |
| Online Access: | http://eprints.um.edu.my/33752/ |
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| Institution: | Universiti Malaya |
| Summary: | 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. |
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