In this study we have used density functional theory (DFT) to calculate nonlinear optical properties and simulate the UV-VIS absorption spectra of ruthenium acetylide complexes. Among the studied systems, system 4 has shown highest non-linear optical properties (alpha = 72.92 x 10(-24)esu and beta = 76.32 x 10(-30)esu). New compounds have been theoretically designed by the extension of conjugation length and substitution of electron withdrawing atom/groups as acceptor on system 4. All designed compounds show intense band due to metal-to-ligand charge transfer (MLCT). Second-order polarizability of new design compounds was remarkably high as compared to system 4 (123.35 x 10(-30) to 360.23 x 10(-30)esu). Effect of acceptors was more prominent than pi-spacers. Results of theoretical investigation indicate that all systems should be excellent non-linear optical materials.
Chinese Acad Sci, Key Lab Funct Mat & Devices Special Environm, Xinjiang Tech Inst Phys & Chem, Xinjiang Key Lab Elect Informat Mat & Devices, Urumqi 830011, Peoples R China;Univ Sargodha, Dept Chem, Sargodha, Pakistan;Univ Gujrat, Dept Chem, Gujrat, Pakistan
Janjua, Muhammad Ramzan Saeed Ashraf,Mahmood, Asif,Nazar, Muhammad Faizan,et al. Electronic Absorption Spectra and Nonlinear Optical Properties of Ruthenium Acetylide Complexes: A DFT Study Toward the Designing of New High NLO Response Compounds[J]. ACTA CHIMICA SLOVENICA,2014,61(2):382-390.