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Estimation of Hyperpolarizabilities of Organometallic Complexes by DFT
Mendes, Paulo J.; Silva, Tiago J. L.; Garcia, M. Helena; Ramalho, J. P. Prates; Carvalho, A. J. PalaceThe research of nonlinear optical (NLO) materials has grown in the past decades due to the potential application in optical device technology, like data storage, communication and bio-sensing. For obtaining large molecular second-order nonlinear optical (SONLO) responses, i.e. large hyperpolarizabilities (β), molecules have to possess typical “push-pull” asymmetric structures. η5- Monocyclopentadienylruthenium...
Benzo[c]thiophene Chromophores Linked to Cationic Fe and Ru Derivatives for NLO...
Silva, Tiago J. L.; Mendes, Paulo J.; Garcia, M. Helena; Robalo, M. Paula; Prates Ramalho, J. P.; Palace Carvalho, A. J.; Büchert, Marinaη5-Monocyclopentadienyliron(II)/ruthenium(II) complexes of the general formula [M(η5-C5H5)(PP)(L1)][PF6] {M = Fe, PP = dppe; M = Ru, PP = dppe or 2PPh3; L1 = 5-[3-(thiophen-2-yl)- benzo[c]thiophenyl]thiophene-2-carbonitrile} have been synthesized and studied to evaluate their molecular quadratic hyperpolarizabilities. The compounds were fully characterized by NMR, FTIR and UV/Vis spectroscopy and their Introduc...
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