Enhanced NLO response and switching self-focussing in benzodiazepine derivative with -NO 2 and -Br substitution.

Autor: P A; Department of Physics, University of Kerala, Kariavattom, Thiruvananthapuram- 695581, India., Joe IH; Department of Nanoscience and Nanotechnology, University of Kerala, Kariavattom, Thiruvananthapuram- 695581, India., Narayana B; Department of Chemistry, Mangalore University, Mangalagangothri 574199, India., Sarojini BK; Department of Studies in Industrial Chemistry, Mangalore University, Mangalagangothri, 574199, India., Harshitha KR; Department of Studies in Industrial Chemistry, Mangalore University, Mangalagangothri, 574199, India., Monicka JC; Department of Physics, St. John's College of Arts and Science, M.S.University, Kanyakumari-629204, Tamil Nadu, India.
Jazyk: angličtina
Zdroj: Heliyon [Heliyon] 2023 Sep 30; Vol. 9 (10), pp. e20512. Date of Electronic Publication: 2023 Sep 30 (Print Publication: 2023).
DOI: 10.1016/j.heliyon.2023.e20512
Abstrakt: Optoelectronic and the cubic nonlinear optical properties of 4-(4-Bromophenyl)-2-(4-nitrophenyl)-2, 3-dihydro-1H-1, 5-benzodiazepine have been studied. Z-scan technique was used for the third-order nonlinear optical measurements namely, nonlinear absorption, nonlinear refraction, and optical power limiting behaviour employing an Nd: YAG laser of 532 nm wavelength having 5 ns Gaussian pulses. B3LYP/6-311 ++ G (d, p) level of theory was employed for structural optimization, vibrational wavenumber, frontier molecular orbitals, natural bond orbital and population analysis. The MOLVIB programme was used to perform unambiguous vibrational assignments based on potential energy distribution values acquired from normal coordinate analysis. B3LYP and CAM-B3LYP hybrid functions have been employed at the DFT level to calculate the theoretical second-order hyperpolarizability. The substitution of -NO 2 and -Br in this benzodiazepine compound enhances the second-order hyperpolarizability (γ) to the order of 10 -34  esu and, switching of self-defocussing to self-focussing phenomenon. The HOMO-LUMO and optical band gap analysis illustrates that polarizing nature of the molecule vary with substituents. The obtained results indicate that this compound has potential applications in optoelectronics and photonics.
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.
(© 2023 Published by Elsevier Ltd.)
Databáze: MEDLINE
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