Fused ring effect on optical nonlinearity and structure property relationship of anthracenyl chalcone based push-pull chromophores

• Published in: PloS one Vol. 16; no. 9; p. e0257808
• Main Authors: Zainuri, Dian Alwani, Abdullah, Mundzir, Zaini, Muhamad Fikri, Bakhtiar, Hazri, Arshad, Suhana, Abdul Razak, Ibrahim
• Format: Journal Article
• Language: English
• Published: San Francisco Public Library of Science 28.09.2021; Public Library of Science (PLoS)
• Subjects: Absorption; Analysis; Anthracene; Aperture; Chromophores; Continuous radiation; Crystal structure; Crystallography; Crystals; Data collection; Dipole moments; Electrostatic properties; Energy gap; Lasers; Mathematical analysis; Molecular orbitals; NMR; Nonlinear systems; Nonlinearity; Nuclear magnetic resonance; Optical properties; Optical switching; Optics; Optoelectronics; Physical Sciences; Physics; Refractive index; Refractivity; Research and Analysis Methods; Single crystals; Solvents; Spectrum analysis; Ultraviolet spectra; Wavelengths; Malaysia; Penang Malaysia
• ISSN: 1932-6203; 1932-6203
• DOI: 10.1371/journal.pone.0257808

The Ultraviolet-visible (UV-Vis) spectra indicate that anthracenyl chalcones (ACs) have high maximum wavelengths and good transparency windows for optical applications and are suitable for optoelectronic applications owing to their HOMO-LUMO energy gaps (2.93 and 2.76 eV). Different donor substituents on the AC affect their dipole moments and nonlinear optical (NLO) responses. The positive, negative, and neutral electrostatic potential regions of the molecules were identified using molecular electrostatic potential (MEP). The stability of the molecule on account of hyperconjugative interactions and accompanying charge delocalization was analyzed using natural bond orbital (NBO) analysis. Open and closed aperture Z-scans were performed using a continuous-wave frequency-doubled diode-pumped solid-state (DPSS) laser to measure the nonlinear absorption and nonlinear refractive index coefficients, respectively. The valley-to-peak profile of AC indicated a negative nonlinear refractive index coefficient. The obtained single crystals possess reverse saturation absorption due to excited-state absorption. The structural and nonlinear optical properties of the molecules have been discussed, along with the role of anthracene substitution for enhancing the nonlinear optical properties. The calculated third-order susceptibility value was 1.10 x10.sup.-4 esu at an intensity of 4.1 kW/cm.sup.2, higher than the reported values for related chalcone derivatives. The NLO response for both ACs offers excellent potential in optical switching and limiting applications.