Search Results - "Calhorda, Maria Jose"

Benzene and heterocyclic rings formation in cycloaddition reactions catalyzed by RuCp derivatives: DFT studies by Calhorda, Maria José, Costa, Paulo J., Kirchner, Karl A.

“…Cyclotrimerization of alkynes and cycloaddition of alkynes and other unsaturated molecules were studied by DFT calculations. [Display omitted] ► CpRuCl…”
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Formation of pyridine from acetylenes and nitriles catalyzed by RuCpCl, CoCp, and RhCp derivatives – A computational mechanistic study by Dazinger, Georg, Torres-Rodrigues, Marta, Kirchner, Karl, Calhorda, Maria José, Costa, Paulo J.

“…The mechanism of the catalytic formation of pyridines from the coupling of two alkynes and the nitriles N CR (R = H, Me, Cl, COOMe) with the fragments CpRuCl,…”
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Structure, bonding and reactivity of seven-coordinate allylic Mo(II) and W(II) complexes by Calhorda, Maria José, Costa, Paulo J.

“…[Display omitted] •[M(II)(η3‑allyl)X(CO)2(L)2] complexes (M=Mo, W) are usually facial (allyl, CO, CO) and cis (CO).•Only a few exceptions of meridional (allyl,…”
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Dinuclear Zinc-N-Heterocyclic Carbene Complexes for Either the Controlled Ring-Opening Polymerization of Lactide or the Controlled Degradation of Polylactide Under Mild Conditions by Fliedel, Christophe, Vila-Viçosa, Diogo, Calhorda, Maria José, Dagorne, Samuel, Avilés, Teresa

“…We describe the synthesis of the new Zn–N‐heterocyclic carbene (NHC) alkoxide complexes [(S,CNHC)ZnCl(OBn)]2 (5) and [(O,CNHC)ZnCl(OBn)]2 (6) for use as…”
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A DFT and MP2 study of luminescence of gold(I) complexes by Costa, Paulo J., Calhorda, Maria José

“…DFT methods provide a good reproduction of the electronic absorption and emission, comparing well with CIS results, for [(Me 3P)Au( p-SC 6H 4CH 3)], but show…”
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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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9-Borafluoren-9-yl and diphenylboron tetracoordinate complexes of 8-quinolinolato ligands with heavy-atoms substituents: Synthesis, fluorescence and application in OLED devices by Fialho, Carina B., Cruz, Tiago F.C., Calhorda, Maria José, Vieira Ferreira, Luís F., Pander, Piotr, Dias, Fernando B., Maçanita, António L., Gomes, Pedro T.

“…This work describes the synthesis and characterisation of new tetrahedral boron complexes, incorporating bromine- or iodine-substituted 8-quinolinolato chelate…”
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Molybdenum(II) catalyst precursors in olefin oxidation reactions by Nunes, Carla D., Calhorda, Maria José

“…The complexes [Mo(η3-C3H5)(CO)2X(L2)] and [Mo(CO)3X2(L2)] are active catalyst precursors for alkene epoxidation, and the activity is enhanced when they are…”
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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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Structural and Electronic Properties of Iron(0) PNP Pincer Complexes by Glatz, Mathias, Gorgas, Nikolaus, Stöger, Berthold, Pittenauer, Ernst, Ferreira, Liliana, Veiros, Luis F., Calhorda, Maria José, Kirchner, Karl

“…In the present work we have prepared and fully characterized several Fe(0) complexes of the type [Fe(PNP)(CO)2] treating Fe(II) complexes [Fe(PNP)(Cl)2] with…”
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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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Synthesis and catalytic activity of Mo(II) complexes of α-diimines intercalated in layered double hydroxides by Marreiros, João, Diaz-Couce, Maria, Ferreira, Maria João, Vaz, Pedro D., Calhorda, Maria José, Nunes, Carla D.

“…[Display omitted] •Acenaphthenequinonediimine Mo(II) complexes were intercalated in Layered Double Hydroxides.•The complexes and materials were active in…”
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Preference for sulfoxide S- or O-bonding to 3d transition metals – DFT insights by Cardoso, Bernardo de P., Royo, Beatriz, Calhorda, Maria José

“…Complexes of 3d transition metals with sulfoxide ligands bound by sulfur were searched on the Cambridge Structural Database. DFT calculations reproduced the…”
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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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Violet-blue emitting 2-(N-alkylimino)pyrrolyl organoboranes: Synthesis, structure and luminescent properties by Krishnamoorthy, Paramasivam, Ferreira, Bruno, Gomes, Clara S.B., Vila-Viçosa, Diogo, Charas, Ana, Morgado, Jorge, Calhorda, Maria José, Maçanita, António L., Gomes, Pedro T.

“…The condensation reactions of 2-formylpyrrole (1) or 2-formylphenanthro[9,10-c]pyrrole (2) with various aliphatic amines afforded the corresponding…”
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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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