Experimental and theoretical analysis for the structural, FT-IR, NLO, NBO and RDG properties of lindane using DFT technique

The present study focuses on the characterization and density functional theory (DFT) analysis of Lindane (LIN). The DFT method at B3LYP/6-311++G (d, p) basis set has been used for the computational investigation. Herein, structural properties such as molecular structure, bond lengths, and bond angl...

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Bibliographic Details
Main Authors: Suvitha, A., Maharani, N. Y., Abdullah, Hewa Y., Ananth, Steephen, Vivek, P.
Format: Conference Proceeding
Language:English
Subjects:
Angles (geometry)
Chemical activity
Chemical bonds
Density functional theory
Energy distribution
Fourier transforms
Infrared spectroscopy
Memory devices
Molecular structure
Nonlinear optics
Optoelectronic devices
Potential energy
Process parameters
Relocation
Screening
Switches
Voltage regulators
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Summary:The present study focuses on the characterization and density functional theory (DFT) analysis of Lindane (LIN). The DFT method at B3LYP/6-311++G (d, p) basis set has been used for the computational investigation. Herein, structural properties such as molecular structure, bond lengths, and bond angles of the LIN have been discussed. The FT-IR experimental and theoretical spectroscopic investigation has been revealed in the present study. Mulliken nuclear charges have been explored to study the chemical activity of the LIN. The FT-IR assignments were made by comparing the experimental FT-IR absorption peaks to the scaled frequencies obtained by the DFT process. Geometric parameters, assignments for PED (Potential Energy Distribution) have also been published. Reduced density gradient (RDG), Non-Linear Optics (NLO) for non-linear optical effects, and the Natural Bond Orbital (NBO) for charging relocation were studied. The intercellular electrons carrying functionalized LIN will assist in screening the necessary applications as voltage stabilizers, optoelectronic devices and memory switches proposed for screening.
ISSN:0094-243X
1551-7616
DOI:10.1063/5.0103733