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

Author:

Singaravel Selvakumar1,Periyasamy Velusamy2,Kim Ikhyun3,Hasan Imran4,Paramasivam Sivaprakash3

Affiliation:

1. Department of Physics , Imayam Arts and Science College , Kannanur, Thuraiyur , Tiruchirappalli 621206 , India

2. Department of Physics , Thiagarajar College of Engineering , Madurai , Tamil Nadu , India

3. Department of Mechanical Engineering , Keimyung University , Daegu 42601 , Republic of Korea

4. Department of Chemistry, College of Science , King Saud University , Riyadh 11451 , Saudi Arabia

Abstract

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.

Funder

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

Publisher

Walter de Gruyter GmbH

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