Encontrados 22 documentos, a visualizar página 1 de 3
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...
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...
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...
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...
Recent Developments in Molecular Dynamics Simulations of Fluorescent Membrane P...
Loura, Luís M. S.; Ramalho, J. P. PratesDue to their sensitivity and versatility, the use of fluorescence techniques in membrane biophysics is widespread. Because membrane lipids are non-fluorescent, extrinsic membrane probes are widely used. However, the behaviour of these probes when inserted in the bilayer is often poorly understood, and it can be hard to distinguish between legitimate membrane properties and perturbation resulting from probe inco...
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...
Organometallic Complexes for Non-Linear Optical Switching: DFT Evaluation of th...
Mendes, Paulo J,; 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- Monocyclopentadienylrutheinum...
Mono and Binuclear Complexes for Nonlinear Optical Switching: A DFT Study
Mendes, Paulo J.; Ramalho, J.P. Prates; Carvalho, A.J. PalaceThe search for materials exhibiting switchable second-order nonlinear optical (SONLO) properties has attracted a great deal of attention owing to their potential application as key nanoscale components for digital processing and data storage. Our research in organometallic complexes with SONLO properties resulted in the development of some new promising thienyl-acetylide 5-monocyclopentadieniliron(II) and ruth...
Second Order Hyperpolarizabilities Dependence on the Benzenic Ring position of ...
Mendes, Paulo J.; Ramalho, J.P. Prates; Carvalho, A.J. PalaceNonlinear optical (NLO) active organic chromophores find application in a wide range of technological applications, from molecular electronics to optical sensors and switches. Thus, the establishment of methods that can predict a priori the optical properties of organic or organometallic chromophores is indeed a crucial topic of current research. Density Functional Theory (DFT) methods are by far the most used ...
| Financiadores do RCAAP | |||||||
|
|
|
|
|
|
||