Search Results - "José Calhorda, Maria"

The Challenging Reaction of Cyclopropenones with Benzamide Catalyzed by Rh(III): A Computational Study by Veiros, Luis F., Costa, Paulo J., Martins, Frederico F., Pi, Chao, Cui, Xiuling, Calhorda, Maria José

“…The mechanism of the cascade reaction between N-methylbenzamide (1) and diphenylcyclopropenone (2), catalyzed by Cp*Rh­(III) (110 °C, dichloroethane), was…”
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Computational Studies on the Binding Preferences of Molybdenum(II) Phenanthroline Complexes with Duplex DNA. The Important Role of the Ancillary Ligands by Elleuchi, Sawssen, Ortiz de Luzuriaga, Iker, Sanchez-Gonzalez, Ángel, Lopez, Xabier, Jarraya, Khaled, Calhorda, Maria José, Gil, Adrià

“…The interaction of two isomers, equatorial (Eq) and axial (Ax), of the [Mo­(η3-C3H5)­Br­(CO)2(phen)] metal complex with DNA was studied by using large-scaling…”
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New Insights on the Interaction of Phenanthroline Based Ligands and Metal Complexes and Polyoxometalates with Duplex DNA and G-Quadruplexes by Sánchez-González, Ángel, Bandeira, Nuno A G, Ortiz de Luzuriaga, Iker, Martins, Frederico F, Elleuchi, Sawssen, Jarraya, Khaled, Lanuza, Jose, Lopez, Xabier, Calhorda, Maria José, Gil, Adrià

“…This work provides new insights from our team regarding advances in targeting canonical and non-canonical nucleic acid structures. This modality of medical…”
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Electron-Transfer-Induced Side-Chain Cleavage in Tryptophan Facilitated through Potassium-Induced Transition-State Stabilization in the Gas Phase by da Silva, Filipe Ferreira, Cunha, Tiago, Rebelo, Andre, Gil, Adrià, Calhorda, Maria José, García, Gustavo, Ingólfsson, Oddur, Limão-Vieira, Paulo

“…Fragmentation of transient negative ions of tryptophan molecules formed through electron transfer in collisions with potassium atoms is presented for the first…”
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Di- versus Trinuclear Copper(II) Cryptate for the Uptake of Dicarboxylate Anions by Esteves, Catarina V, Mateus, Pedro, André, Vânia, Bandeira, Nuno A. G, Calhorda, Maria José, Ferreira, Liliana P, Delgado, Rita

“…Searching for receptors selective for the binding of dicarboxylate anions, the copper­(II) complexes of the known ditopic octaazacryptand (t2pN8), derived from…”
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Multidimensional characterization of a new antifouling xanthone: Structure-activity relationship, environmental compatibility, and immobilization in marine coatings by Vilas-Boas, Cátia, Neves, Ana Rita, Carvalhal, Francisca, Pereira, Sandra, Calhorda, Maria José, Vasconcelos, Vitor, Pinto, Madalena, Sousa, Emília, Almeida, Joana R., Silva, Elisabete R., Correia-da-Silva, Marta

“…The accumulation of marine biofouling on ship hulls causes material damage, the spread of invasive species, and, indirectly, an increase in full consumption…”
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Olefin Epoxidation Catalyzed by η5-Cyclopentadienyl Molybdenum Compounds: A Computational Study by Costa, Paulo J, Calhorda, Maria José, Kühn, Fritz E

“…η5-Cyclopentadienyl(tricarbonyl)methylmolybdenum(II) (1) is oxidized by tert-butylhydroperoxide (TBHP) to yield η5-cyclopentadienyl(dioxo)methylmolybdenum(VI)…”
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One Step Forward towards the Development of Eco-Friendly Antifouling Coatings: Immobilization of a Sulfated Marine-Inspired Compound by Vilas-Boas, Cátia, Carvalhal, Francisca, Pereira, Beatriz, Carvalho, Sílvia, Sousa, Emília, Pinto, Madalena M M, Calhorda, Maria José, Vasconcelos, Vitor, Almeida, Joana R, Silva, Elisabete R, Correia-da-Silva, Marta

“…Marine biofouling represents a global economic and ecological challenge and few eco-friendly antifouling agents are available. The aim of this work was to…”
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CNN Pincer Ruthenium Catalysts for Hydrogenation and Transfer Hydrogenation of Ketones: Experimental and Computational Studies by Baratta, Walter, Baldino, Salvatore, Calhorda, Maria José, Costa, Paulo J., Esposito, Gennaro, Herdtweck, Eberhardt, Magnolia, Santo, Mealli, Carlo, Messaoudi, Abdelatif, Mason, Sax A., Veiros, Luis F.

“…Reaction of [RuCl(CNN)(dppb)] (1‐Cl) (HCNN=2‐aminomethyl‐6‐(4‐methylphenyl)pyridine; dppb=Ph2P(CH2)4PPh2) with NaOCH2CF3 leads to the amine‐alkoxide…”
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Vanadyl cationic complexes as catalysts in olefin oxidation by Nunes, Carla D, Vaz, Pedro D, Félix, Vítor, Veiros, Luis F, Moniz, Tânia, Rangel, Maria, Realista, Sara, Mourato, Ana C, Calhorda, Maria José

“…Three new mononuclear oxovanadium(IV) complexes [VO(acac)(R-BIAN)]Cl (BIAN = 1,2-bis{(R-phenyl)imino}acenaphthene, R = H, 1; CH3, 2; Cl, 3) were prepared and…”
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New Molybdenum(II) Complexes with α-Diimine Ligands: Synthesis, Structure, and Catalytic Activity in Olefin Epoxidation by Vasconcellos-Dias, Maria, Marreiros, João, Sales, Rita, Félix, Vitor, Brandão, Paula, Nunes, Carla D, Calhorda, Maria José

“…Three new complexes [Mo(η³-C₃H₅)Br(CO)₂{ PrN=C(R)C₅H₄N}], where R = H (IMP = -isopropyl 2-iminomethylpyridine), Me, and Ph, were synthesized and characterized,…”
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Mechanistic Study of the Direct Intramolecular Allylic Amination Reaction Catalyzed by Palladium(II) by Duarte, Filipe J. S, Poli, Giovanni, Calhorda, Maria José

“…DFT calculations (PBE1PBE/6-31G­(d,p), Def2-TZVPPD) were performed to study the intramolecular C–H amination of an unsaturated carbamate catalyzed by…”
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Photocatalytic degradation of acetaminophen and caffeine using magnetite–hematite combined nanoparticles: kinetics and mechanisms by Fernandes, Tiago A., Mendo, Sofia G., Ferreira, Liliana P., Neng, Nuno R., Oliveira, M. Conceição, Gil, Adrià, Carvalho, Maria Deus, Monteiro, Olinda C., Nogueira, José M. F., Calhorda, Maria José

“…The increased use of pharmaceutical and personal care products (PPCPs) has contributed to the contamination of water systems and put pressure on the…”
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Catalytic Activity of Molybdenum(II) Complexes in Homogeneous and Heterogeneous Conditions by Vasconcellos Dias, Maria, Saraiva, Marta S, Ferreira, Paula, Calhorda, Maria José

“…The new complexes [MoBr­(η3-C3H5)­(CO)2(L)2] (C1) and [MX2(CO)3(L)2] (M = Mo­(II), X = I (C2); M = Mo­(II), X = Br (C3); M = W­(II), X = I (C4); M = W­(II), X…”
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Accurate Description of Low-Lying Excited States in a Series of Photoreactive Clusters [Os3(CO)10(α-diimine)] by DFT Calculations by Hartl, František, Bakker, Maarten J., Santos, Vanessa F., Costa, Paulo J., Calhorda, Maria José

“…Density functional theory (DFT) calculations were performed on clusters [Os3(CO)10(α-diimine)], for α-diimine = 2,2′-bipyridine (BPY), N-isopropyl…”
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How the Intercalation of Phenanthroline Affects the Structure, Energetics, and Bond Properties of DNA Base Pairs: Theoretical Study Applied to Adenine–Thymine and Guanine–Cytosine Tetramers by Gil, Adrià, Melle-Franco, Manuel, Branchadell, Vicenç, Calhorda, Maria José

“…The effects of phenanthroline (phen) intercalation on the structure, energetics, and bonding of adenine–thymine and guanine–cytosine tetramers (A–T/T–A and…”
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Highly Efficient Reduction of Sulfoxides with the System Borane/Oxo-rhenium Complexes by Fernandes, Ana C, Fernandes, José A, Romão, Carlos C, Veiros, Luis F, Calhorda, Maria José

“…This work reports the reduction of sulfoxides with boranes, in excellent yields, catalyzed by oxo-rhenium complexes (1 mol %) at room temperature under air…”
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Dynamic spin interchange in a tridentate Fe(iii) Schiff-base compound by Vicente, Ana I, Joseph, Abhinav, Ferreira, Liliana P, de Deus Carvalho, Maria, Rodrigues, Vítor H N, Duttine, Mathieu, Diogo, Hermínio P, Minas da Piedade, Manuel E, Calhorda, Maria José, Martinho, Paulo N

“…The thermosalient effect is still a rare and poorly understood phenomenon, where crystals suddenly jump, bend, twist or explode upon undergoing a thermally…”
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Opening the Way to Catalytic Aminopalladation/Proxicyclic Dehydropalladation: Access to Methylidene γ‑Lactams by Lorion, Mélanie M, Duarte, Filipe J. S, Calhorda, Maria José, Oble, Julie, Poli, Giovanni

“…A new aerobic intramolecular palladium­(II)-based catalytic system that triggers aminopalladation/dehydropalladation of N-sulfonyl­alkenylamides to give the…”
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Luminescent Di- and Trinuclear Boron Complexes Based on Aromatic Iminopyrrolyl Spacer Ligands: Synthesis, Characterization, and Application in OLEDs by Suresh, D., Gomes, Clara S. B., Lopes, Patrícia S., Figueira, Cláudia A., Ferreira, Bruno, Gomes, Pedro T., Di Paolo, Roberto E., Maçanita, António L., Duarte, M. Teresa, Charas, Ana, Morgado, Jorge, Vila-Viçosa, Diogo, Calhorda, Maria José

“…New bis‐ and tris(iminopyrrole)‐functionalized linear (1,2‐(HNC4H3‐C(H)N)2‐C6H4 (2), 1,3‐(HNC4H3‐C(H)N)2‐C6H4 (3), 1,4‐(HNC4H3‐C(H)N)2‐C6H4 (4),…”
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