Single crystal of barium bis para-nitrophenolate para-nitrophenol tetrahydrate for NLO applications: crystal growth and DFT analysis

Selvakumar Singaravel; Velusamy Periyasamy; Ikhyun Kim; Imran Hasan; Sivaprakash Paramasivam

doi:10.1515/zpch-2023-0503

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Single crystal of barium bis para-nitrophenolate para-nitrophenol tetrahydrate for NLO applications: crystal growth and DFT analysis

Selvakumar Singaravel , Velusamy Periyasamy , Ikhyun Kim , Imran Hasan and Sivaprakash Paramasivam

Published/Copyright: March 11, 2024

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From the journal Zeitschrift für Physikalische Chemie Volume 238 Issue 11

Abstract

Single crystals of barium bis para-Nitrophenolate para-Nitrophenol tetrahydrate (BBPNT) were grown via the slow evaporation technique. The crystal dimensions were measured to be 15 mm × 10 mm × 6 mm. The BBPNT crystal was analyzed using X-ray diffraction, FTIR spectrum, UV–vis spectrum, dielectric studies, thermo-gravimetric (TG) differential thermal analyses (DTA), Vickers microhardness test, second-harmonic generation efficiency, Z-scan technique, PL spectra, and laser damage threshold studies. These findings were previously published in our paper. In the current situation, the theoretical methods include analyzing several aspects, such as the molecular structure determined using X-ray experimentation at its lowest energy state. This analysis is then contrasted by means of density functional theory (DFT) with a suitable set of basic functions. The first-order hyperpolarizability may also be determined via the use of Density Functional Theory (DFT) methods. The molecule’s stability, resulting from hyper conjugative interactions, was examined using the natural bond orbital approach to analyses its nonlinear optical activity and charge delocalization. The magnitude of the HOMO–LUMO energy gap indicates the potential for charge transfer inside the molecule. The investigation of donor-acceptor interactions was conducted using NBO analysis based on optimized ground state geometries.

Keywords: single crystal; slow evaporation method; nonlinear optical; DFT; NBO organic crystal

Corresponding author: Selvakumar Singaravel, Department of Physics, Imayam Arts and Science College, Kannanur, Thuraiyur, Tiruchirappalli 621206, India, E-mail: selvaphd13@gmail.com

Funding source: The Research fund was granted by National Research Foundation of Korea (NRF), Republic of Korea and Researchers Supporting Project, King Saud University, Riyadh, Saudi Arabia

Award Identifier / Grant number: 2022R1C1C1006414 (NRF, South Korea) and RSPD2024R670 (King Saud University, Riyadh, Saudi Arabia).

Acknowledgment

The authors would like to thank the National Research Foundation of Korea (NRF) grant funded by the Korea government (MIST) (No. 2022R1C1C1006414). The authors extend their thanks to Researchers Supporting Project (Ref: RSPD2024R670), King Saud University, Riyadh, Saudi Arabia.

Research ethics: Not applicable.
Author contributions: SS and VP wrote the paper. IK, IH and SP revised the paper. Final proof reading was done by VP and SP. All authors have read and agreed to the published version of the manuscript.
Competing interests: The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
Research funding: The Research fund was granted by National Research Foundation of Korea (NRF), Republic of Korea and Researchers Supporting Project King Saud University, Riyadh, Saudi Arabia.
Data availability: All the data used in the manuscript are within the manuscript.

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Received: 2023-12-04

Accepted: 2024-01-26

Published Online: 2024-03-11

Published in Print: 2024-11-26

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Articles in the same Issue

https://doi.org/10.1515/zpch-2023-0503

Keywords for this article

single crystal; slow evaporation method; nonlinear optical; DFT; NBO organic crystal