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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...
A novel VIVO–pyrimidinone complex: synthesis, solution speciation and human ser...
Gonçalves, Gisela; Tomaz, Isabel; Correia, Isabel; Vieiros, Luís F.; Castro, M. M. C. A.; Avecilla, Fernando; Palacio, Lorena; Maestro, MiguelThe pyrimidinones mhcpe, 2-methyl-3H-5-hydroxy-6-carboxy-4-pyrimidinone ethyl ester (mhcpe, 1), 2,3- dimethyl-5-benzyloxy-6-carboxy-4-pyrimidinone ethyl ester (dbcpe, 2) and N-methyl-2,3-dimethyl-5- hydroxy-6-carboxyamido-4-pyrimidinone (N-MeHOPY, 3), are synthesized and their structures determined by single crystal X-ray diffraction. The acid–base properties of 1 are studied by potentiometric and spectrophotom...
A supramolecular zigzag chain of organometallic dipoles mediated by PF6 2- anions
Duarte, M. Teresa; Piedade, M. Fátima M.; Robalo, M. Paula; Teixeira, António P. S.; Garcia, M. HelenaComplex Fe( 5-cyclopentadienyl)(PMe3)[P(OPh)3](4–NCC6H4NO2) [PF6] has been characterized by spectroscopic and X-ray diffraction in order to evaluate the tuning of the electron density at the metal center and the extension ofthe delocalization on the molecule due to the presence of phosphite and phosphine co-ligands. The compound crystallizes in the centrosymmetric space group P21/c which destroys the possibil...
Synthesis of new donor/acceptor 5-cyclopentadienyl and 5-indenyliron(II) comp...
Garcia, M. Helena; Robalo, M. Paula; Teixeira, António P. S.; Dias, A. R.; Piedade, M. Fátima M.; Duarte, M. TeresaNew complexes of the type [Fe( 5-Cp or Ind)(L)(L )(p-NCR)][BF4] (L, L =CO, P(OC6H5)3, P(C6H5)3; R=C6H4N(CH3)2, C6H4NO2, (E)-C(H) C(H)C6H4NO2, (E)-C(H) C(H)C6H4N(CH3)2) have been synthesised and characterised. Spectroscopic data were analysed in order to evaluate the tuning of the electronic density at the metal centre and the extension of the -delocalisation on the molecule, due to the presence of coligands w...
Organometallic nickel(II) complexes with substituted benzonitrile ligands. Synt...
Dias, Alberto R.; Garcia, M.Helena; Mendes, Paulo; Piedade, M.Fátima M.; Duarte, M.Teresa; Calhorda, Maria J.; Mealli, Carlo; Wenseleers, W.A new family of organometallic Ni II benzonitrile derivatives bearing strong donor substituents of general formula Ni - C H P C H NCC H R PF R NH , N CH , C H , OCH , H, F has been synthesized. A structural study by X-ray 5 5 6 5 3 6 4 6 2 3 2 6 5 3 diffraction of the compound with R NH showed crystallization on the centrosymmetric monoclinic space group, P2 n, with a quasi 2 1 planar structure of the coordinat...
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