Nonlinear Optical Behavior Due to Charge Transfer within Selected Heterocyclic Anthracenyl Chalcones under Continuous Wave Laser Excitation

Abstract

Three new heterocyclic-chalcone (HC) derivatives consisting of the π-conjugated system attached to anthracene moiety were proposed for nonlinear optical properties and optical limiting application. The NLO behavior is confirmed through obtained χ³ by Z-scan method. The closed aperture z-scan showed the HC possesses a self-defocusing effect with a negative nonlinear refractive index, n₂ ∼ 10⁻⁸cm/W, with a magnitude of real part of the third-order nonlinear optical susceptibilities, Re χ⁽³⁾ of the order of 10⁻⁷esu. Open Z-scan results showed that the HC samples demonstrate a reverse saturable absorption (RSA), β ∼ 10⁻⁴cm/W, corresponding to large imaginary parts, Im χ⁽³⁾ in the order of 10⁻⁶esu. Overall, the Z-scan analysis unveils an excellent value of χ³ in order of 10⁻⁶ which indicates good nonlinear material under 532 nm continuous wave laser. The optical limiting study reveals that AC exhibit a strong limiting behavior with action beginning from 0.8 KW/cm², and seems to be promising optical limiting candidates for future optoelectronic applications. Through B3LYP/6-311G++d,p level of theory Density Functional Theory (DFT), Global Reactivity, Natural Bond Orbital (NBO), and Natural Population were calculated and investigated. Delocalization and hyperconjugation interactions, intramolecular charge transfers, and stabilization energies were discovered using NBO and NPA. The comprehensive studies of Hirshfeld surface (HS) and fingerprint plots (FP) calculations were done in order to evaluate the nature of intermolecular interactions in the compounds. The inclusion of a strong donor and the π-conjugated system improved charge transfer, chemical stability, and optoelectronic properties of the anthracene-heterocyclic chalcone derivatives. As a result, the present work realizes the potential of designed derivatives that can be used in NLO applications.

Graphical Abstract

Keywords:

• Anthracene
• Global Reactivity
• Natural Bond Orbital
• optical limiting

Acknowledgement

The authors thank the Universiti Sains Malaysia (USM) for the research facilities. The authors thank Ministry of Higher Education Malaysia for Fundamental Research Grant Scheme (FRGS) with Project Code: FRGS/1/2019/STG07/USM/01/1, Project ID: 17064 (USM FRGS No. 203.PFIZIK.6711767) to conduct this work.

Accession number

CCDC 1824550 (AH1), 1827021 (AH2) and 1824549 (AH3) contain the supplementary crystallographic data for this paper. These data can be obtained free of charge via www.ccdc.cam.ac.uk/data_request/cif, or by emailing [email protected], or by contacting The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, UK; fax: [phone].

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

The authors thank the Universiti Sains Malaysia (USM) for the research facilities. The authors thank Ministry of Higher Education Malaysia for Fundamental Research Grant Scheme (FRGS) with Project Code: FRGS/1/2019/STG07/USM/01/1, Project ID: 17064 (USM FRGS No. 203.PFIZIK.6711767) to conduct this work.