The electronic, structural and nonlinear optical properties of licochalcone L in the aqueous solution and gaseous phase: A DFT study

Year 2024, Volume: 8 Issue: 2, 48 - 60, 21.05.2024

Ankit Mittal Mudita Nagpal Varun Chahal Vinod Kumar Vashistha

https://doi.org/10.33435/tcandtc.1327841

Abstract

In the present article, various conformers of licochalcone L, a chalcone derivative extracted from the G. inflata root, have been analyzed in the aqueous solution and gaseous phase using calculation based on density functional theory (DFT). Nonlinear optical parameters such as dipole moment (μ), mean polarizability (α), polarizability anisotropy (Δα) and the first order hyperpolarizability (β) have been estimated to examine the NLO properties of the title molecule. These parameters were found to be significantly higher than those of standard molecules, indicating the potential NLO applications of licochalcone L. The analysis of natural bond orbitals (NBO) has been carried out to characterize various intramolecular interactions. The nucleus-independent chemical shift (NICS) technique has been used to investigate the aromaticity. Further, the pKa values have been computed for each hydroxyl group, revealing that the neutral form predominates at physiological pH, while the monoanionic form becomes predominant at pH greater than 9. The impact of solvation on the molecular electrostatic potentials and frontier molecular orbitals has been investigated for the neutral as well as monoanionic form of licochalcone L. A variety of global chemical reactivity descriptors have been calculated to highlight the structure-activity relationship.

Keywords

Chalcone derivatives, Acidity constants, NBO, NLO, Frontier molecular orbitals, MEP

Supporting Institution

VIPS-TC, School of Engineering and Technology, Delhi-110034, India, Department of Chemistry, Deenbandhu Chhotu Ram University of Science and Technology (DCRUST), Murthal, Haryana-131309, India, Department of Chemistry, Institute of Applied Sciences and Humanities, GLA University, Mathura, Uttar Pradesh-281406, India

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