Paolo Roberto Livotto

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A reatividade da acetonitrila, tricloroacetonitrila, benzonitrila, m-clorobenzonitrila, 3cianopiridina, 1-naftonitrila e 9-antracenonitrila na geração in situ do respectivo ácido peroxicarboximídico foi estudada por cálculos de OM, utilizando o método AM1, e experimentalmente na epoxidação do cicloexeno e R-(+)-limoneno. Os resultados experimentais(More)
Uma série de complexos de cromo(III) contendo ligantes imina-furfural (Cr1-Cr4) foram sintetizados e caracterizados por espectrometria de massas de alta resolução (HRMS). Todos os pré-catalisadores de cromo, ativados com metilaluminoxano (MAO), apresentaram atividade moderada na oligomerização do etileno [frequência de rotação (TOF) = 11.800-23.200(More)
The convergence behavior of connected triples correlation energy in CCSD(T) and CC3 calculations with (aug-)cc-pVXZ basis sets has been accurately described in terms of a power law of the type E(X)=E(infinity)+AX(-4). Calculations ranging from double-Z through septuple-Z attest the validity of this X(-4) convergence model. Extrapolations generated from(More)
Anisotropic self-organized hybrid silica based xerogels were obtained. The ordered structure was imposed by the double charged 1,4-diazoniabicycle[2.2.2]octane chloride group bonded in a bridged way. This was confirmed by the presence of well defined X-ray diffraction peaks corresponding to an interplanar distance with the same length estimated for the(More)
Rosuvastatin (RST), a synthetic statin, is a 3-hydroxy-3-methylglutaryl coenzyme A reductase inhibitor, with a number of pleiotropic properties, such as anti-inflammation, antioxidation and cardiac remodelling attenuation. According to IMS Health, rosuvastatin was the third best-selling drug in the United States in 2012. RST was recently found in European(More)
An automated protocol is proposed and validated, which integrates accurate quantum mechanical calculations with classical numerical simulations. Intermolecular force fields, (FF) suitable for molecular dynamics (MD) and Monte Carlo simulations, are parameterized through a novel iterative approach, fully based on quantum mechanical data, which has been(More)
A new titanium catalyst easily synthesized from ethylmaltol bidentate chelator ligand was studied in homogeneous and heterogeneous ethylene polymerization. The dichlorobis(3-hydroxy2-ethyl-4-pyrone)titanium(IV) complex was characterized by H and C NMR (nuclear magnetic resonance), UV-Vis and elemental analysis. Theoretical study by density functional theory(More)
A síntese de uma plataforma molecular para materiais líquido-cristalinos derivados do ácido 3-arilisoxazolil-5-carboxílico (1) e do 5-(hidroximetil)-3-aril-2-isoxazolina (2) é descrita. Os intermediários 1 e 2 são obtidos através da reação de cicloadição [3+2] 1,3-dipolar entre arilóxidos de nitrilas e os dipolarófilos ácido acrílico e álcool alílico,(More)
It is well known that the macroscopic physico-chemical properties of ionic liquids (ILs) are influenced by the presence of water that strongly interferes with the supramolecular organization of these fluids. However, little is known about the function of water traces within this confined space and restricted ionic environments, i.e. between cations and(More)