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Benzo[c]thiophene Chromophores Linked to Cationic Fe and Ru Derivatives for NLO...
Mendes, Paulo J.; Ramalho, J.P. prates; Carvalho, A. J. Palaceη5-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 electroche...
DFT Studies on the Hyperpolarizabilities of Organometallic Complexes Containing...
Mendes, Paulo J.; Tropecêlo, P.; Carvalho, A.J.The 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. [1] For obtaining large molecular second-order nonlinear optical (SONLO) responses, i.e. large hyperpolarizabilities (β), molecules have to possess typical “push-pull” asymmetric structures. Organometallic complexes prese...
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 DFT Study on the Adsorption of Benzodiazepines to Clay Surfaces
Carvalho, A. J. Palace; Dordio, A. V.; Ramalho, J. P. PratesBenzodiazepines (BDZ) belong to the group of psychiatric substances which act on the central nervous system, having anxiolytic, sedative and hypnotic effects and is one of the most prescribed groups of pharmaceuticals throughout the world. These compounds are not exclusively used for human therapeutics, their prescription is also common in veterinary treatments for anxiolytic and appetite stimulation effects. N...
DFT Study on Redox-Switchable Second-Order Nonlinear Optical Properties of η5-M...
Mendes, Paulo J.; Ramalho, João P. Prates; Carvalho, A.J. PalaceDensity functional theory (DFT) has been carried out to investigate the switching of the second-order nonlinear optical (NLO) properties of η5-monocyclopentadienyliron(II) and ruthenium(II) model complexes presenting 5-(3-(thiophen-2-yl)benzo[c]thiophen-1-yl)thiophene-2-carbonitrile as a ligand. The switching properties were induced by redox means. Both oxidation and reduction stimulus have been considered and ...
Adsorption of two pesticides on a clay surface: a theoretical study
Ramalho, J.P. Prates; Dordio, A. V.; Carvalho, A. J. PalaceThe contamination of water resources with many organic xenobiotic compounds poses a challenge to environmental sciences and technologies [1]. Although in many cases these contaminants are present only in small concentrations, the large variety of such compounds (some of which are classified as priority pollutants) is a matter of concern. Adsorption, alone or as part of a more complex water or wastewater treatme...
Removal of Diclofenac by constructed wetlands planted with Phragmites australis...
Teixeira, D. Martins; Silva, Z.; Carvalho, A. J. Palace; Pinto, A. P.; Dordio, A.In the modern society, an ever increasing number of pharmaceutical active compounds (PhACs) is used for the treatment and prevention of various diseases. Ingested drugs are only partially absorbed by the organisms and studies have shown that the excreted compounds are only partially removed in the sewage treatment plants (STPs) [1]. Diclofenac is a non-steroidal anti-inflammatory drug taken to reduce inflammati...
Avaliação de propriedades estruturais de membranas lipídicas após substituição ...
Robalo, João R.; Canto, António M. T. Martins do; Carvalho, A. J. Palace; Ramalho, J. P. Prates; Loura, Luís M. S.A espectroscopia e a microscopia de fluorescência têm sido usadas em biofísica de membranas há décadas. Como a unidade estrutural básica das membranas biológicas é a bicamada de lípidos e estes não fluorescem, o uso de sondas extrínsecas de membrana é uma necessidade. Contudo, duas questões preocupantes se levantam quanto ao uso de sondas extrínsecas de fluorescência em estudos de membranas. Em primeiro lugar, ...
DFT Studies on the NLO properties of Ruthenium(II) Thienyl Complexes
Mendes, Paulo J.G.; Ramalho, J.P. Prates; Carvalho, A.J. PalaceThe limitations of semiconductor-based electronic devices have inspired many researchers to develop new molecular photonic materials. Non-linear optical (NLO) phenomena can be used for electro-optic signalling and data processing. Molecular organotransition metal complexes have been extensively investigated for second-order NLO (SONLO) purposes, such as Second Harmonic Generation (SHG), due to fast and large NL...
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