Spectroscopic and third-order nonlinear optical properties of organic single-crystal 2-picolinictrichloroacetate: an ove
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Indian Academy of Sciences Sadhana(0123456789().,-volV)FT3 ](0123456789().,-volV)
Spectroscopic and third-order nonlinear optical properties of organic single-crystal 2-picolinictrichloroacetate: an overview N MANOPRADHA1,2, S GOWRI1, S RAMA3, K SELVARAJU2, K KIRUBAVATHI2,* and G VINITHA4 1
Department of Physics, Cauvery College for Women (Autonomous), Tiruchirappalli 620 018, India PG and Research Department of Physics, Government Arts College (Affiliated to Bharathidasan University), Ariyalur 621 713, India 3 Department of Physics, St. Joseph’s College of Engineering, Chennai 600 119, India 4 Department of Physics, School of Advanced Sciences, VIT, Chennai 600 127, India *Author for correspondence ([email protected]) 2
MS received 3 April 2020; accepted 23 June 2020 Abstract. Organic single crystals of 2-picolinictrichloroacetate (PTCA) have been successfully grown by slow evaporation technique. The structural and optical characterization of the PTCA is analysed experimentally by Fourier transform infrared and UV–visible spectroscopic technique and theoretical studies, by density functional theory method. The charge transfer interactions leading to nonlinear properties taking place in the molecule have been studied by highest energy occupied molecular orbital and lowest energy unoccupied molecular orbital analysis and natural bond orbital analysis. Open-aperture Z-scan results on evaluating the nonlinear optical properties experimentally, confirm these materials as good optical limiters. In addition, the PTCA exhibits a blue luminescence emission which shows that it is a potential material for OLED device applications. Keywords.
1.
Vibrational analysis; Hirshfeld surface; fluorescence; Z-scan studies.
Introduction
Demand for nonlinear optical (NLO) materials are skyscraping in the area of laser applications, which include second-harmonic generation (SHG), mode-locking and Q-switching [1]. Organic NLO crystals fulfill those needs with their quick response, high NLO productivity and high laser damage threshold compared to inorganic NLO materials [2,3]. Consequently, organic single-crystal compound, 2-picolinictrichloroacetate (PTCA), is chosen for study. Titular compound is preferred as recent researches on pyridine and pyridine derivatives exposed their excellent optical, magnetic, medicinal and biological properties [4]. The material synthesis, structural, spectral and thermal properties of PTCA crystals have been reported earlier [5]. The present work focuses on experimental study and quantum chemical calculations of PTCA crystal. The study is bent upon to elucidating the correlation between the molecular structure and the NLO property together with the theoretical spectral simulations using the density functional theoretical (DFT) computations. The natural bond orbital (NBO) analysis explores the interaction between inter- and
intra-molecular charge transfers. The quantum chemical molecular orbital parameters have been evaluated from Frontier molecular orbitals analysis. Hirshfeld surface maps
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