Dipòsit Digital de Documents de la UAB 19 registres trobats  1 - 10següent  anar al registre: La cerca s'ha fet en 0.03 segons. 
1.
12 p, 11.9 MB Getting Deeper into the Molecular Events of Heme Binding Mechanisms : A Comparative Multi-level Computational Study of HasAsm and HasAyp Hemophores / Tiessler-Sala, Laura (Universitat Autònoma de Barcelona. Departament de Química) ; Sciortino, Giuseppe (Universitat Autònoma de Barcelona. Departament de Química) ; Alonso-Cotchico, Lur (Universitat Autònoma de Barcelona. Departament de Química) ; Masgrau, Laura (Universitat Autònoma de Barcelona. Departament de Química) ; Lledós, Agustí (Universitat Autònoma de Barcelona. Departament de Química) ; Maréchal, Jean-Didier (Universitat Autònoma de Barcelona. Departament de Química)
Many biological systems obtain their activity by the inclusion of metalloporphyrins into one or several binding pockets. However, decoding the molecular mechanism under which these compounds bind to their receptors is something that has not been widely explored and is a field with open questions. [...]
2022 - 10.1021/acs.inorgchem.2c02193
Inorganic Chemistry, Vol. 61, Issue 43 (October 2022) , p. 17068-17079  
2.
11 p, 4.0 MB Interplay between β-Diimino and β-Diketiminato Ligands in Nickel Complexes Active in the Proton Reduction Reaction / Jameei Moghaddam, Navid (Universitat Rovira i Virgili. Departament de Química Física i Inorgànica) ; Gil-Sepulcre, Marcos (Institut Català d'Investigació Química) ; Wang, Jia-Wei (Institut Català d'Investigació Química) ; Benet-Buchholz, Jordi (Institut Català d'Investigació Química) ; Gimbert Suriñach, Carolina (Universitat Autònoma de Barcelona. Departament de Química) ; Llobet Dalmases, Antoni (Universitat Autònoma de Barcelona. Departament de Química)
Two Ni complexes are reported with κ4-P2N2 β-diimino (BDI) ligands with the general formula [Ni(XBDI)](BF4)2, where BDI is N-(2-(diphenylphosphaneyl)ethyl)-4-((2-(diphenylphosphaneyl)ethyl)imino)pent-2-en-2-amine and X indicates the substituent in the α-carbon intradiimine position, X = H for 1(BF4)2 and X = Ph for 2(BF4)2. [...]
2022 - 10.1021/acs.inorgchem.2c02150
Inorganic Chemistry, Vol. 61, Issue 42 (October 2022) , p. 16639-16649  
3.
11 p, 3.1 MB C-H Amination Reactions Mediated by Metastable Pseudo- O Masked Aryl-Co III -nitrene Species / Capdevila, Lorena (Universitat de Girona. Departament de Química) ; Montilla, Marc (Universitat de Girona. Departament de Química) ; Planas, Oriol (Universitat de Girona. Departament de Química) ; Brotons, Artur (Universitat de Girona. Departament de Química) ; Salvador, Pedro (Universitat de Girona. Departament de Química) ; Martin-Diaconescu, Vlad (ALBA Laboratori de Llum de Sincrotró) ; Parella Coll, Teodor (Universitat Autònoma de Barcelona. Servei de Ressonància Magnètica Nuclear) ; Luis, Josep M. (Universitat de Girona. Departament de Química) ; Ribas, Xavi (Universitat de Girona. Departament de Química)
Cobalt-catalyzed C-H amination via M-nitrenoid species is spiking the interest of the research community. Understanding this process at a molecular level is a challenging task, and here we report a well-defined macrocyclic system featuring a pseudo- O aryl-Co III species that reacts with aliphatic azides to effect intramolecular C-N bond formation. [...]
2022 - 10.1021/acs.inorgchem.2c02111
Inorganic Chemistry, Vol. 61, Issue 35 (August 2022) , p. 14075-14085  
4.
17 p, 3.9 MB Synthesis and In Vitro Studies of Photoactivatable Semisquaraine-type Pt(II) Complexes / Morales, Kevin (Universitat Autònoma de Barcelona. Departament de Química) ; Rodríguez-Calado, Sergi (Universitat Autònoma de Barcelona. Institut de Biotecnologia i de Biomedicina "Vicent Villar Palasí") ; Hernando Campos, Jordi (Universitat Autònoma de Barcelona. Departament de Química) ; Lorenzo Rivera, Julia (Universitat Autònoma de Barcelona. Departament de Bioquímica i de Biologia Molecular) ; Rodríguez-Diéguez, Antonio (University of Granada. Departamento de Química Inorgánica) ; Jaime Cardiel, Carlos (Universitat Autònoma de Barcelona. Departament de Química) ; Nolis Fañanas, Pau (Universitat Autònoma de Barcelona. Departament de Química) ; Capdevila Vidal, Mercè (Universitat Autònoma de Barcelona. Departament de Química) ; Palacios Bonilla, Òscar (Universitat Autònoma de Barcelona. Departament de Química) ; Figueredo Galimany, Marta (Universitat Autònoma de Barcelona. Departament de Química) ; Bayón Rueda, Joan Pau (Universitat Autònoma de Barcelona. Departament de Química)
The synthesis, full characterization, photochemical properties, and cytotoxic activity toward cisplatin-resistant cancer cell lines of new semisquaraine-type Pt(II) complexes are presented. The synthesis of eight semisquaraine-type ligands has been carried out by means of an innovative, straightforward methodology. [...]
2022 - 10.1021/acs.inorgchem.1c03957
Inorganic Chemistry, Vol. 61, Issue 20 (May 2022) , p. 7729-7745  
5.
15 p, 11.8 MB Controlling the formation of two concomitant polymorphs in Hg(II) coordination polymers / Sánchez Férez, Francisco (Universitat Autònoma de Barcelona. Departament de Química) ; Solans Monfort, Xavier (Universitat Autònoma de Barcelona. Departament de Química) ; Calvet, Teresa (Universitat de Barcelona. Departament de Mineralogia, Petrologia i Geologia Aplicada) ; Font-Bardia, Mercè (Universitat de Barcelona. Centres Científics i Tecnològics) ; Pons Picart, Josefina (Universitat Autònoma de Barcelona. Departament de Química)
Controlling the formation of the desired product in the appropriate crystalline form is the fundamental breakthrough of crystal engineering. On that basis, the preferential formation between polymorphic forms, which are referred to as different assemblies achieved by changing the disposition or arrangement of the forming units within the crystalline structure, is one of the most challenging topics still to be understood. [...]
2022 - 10.1021/acs.inorgchem.1c03762
Inorganic Chemistry, (March 2022)
2 documents
6.
7 p, 2.9 MB Transmetalation Reactions Triggered by Electron Transfer between Organocopper Complexes / Lozano-Lavilla, Olmo (Universidad de Valladolid) ; Gómez-Orellana Seguín, Pablo (Universitat Autònoma de Barcelona. Departament de Química) ; Lledós, Agustí (Lledós i Falcó) (Universitat Autònoma de Barcelona. Departament de Química) ; Casares, Juan A. (Universidad de Valladolid)
[Cu(bipy)(CF)] reacts with most aryl iodides to form heterobiphenyls by cross-coupling, but when Rf-I is used (Rf = 3,5-dicholoro-2,4,6-trifluorophenyl), homocoupling products are also formed. Kinetic studies suggest that, for the homocoupling reaction, a mechanism based on transmetalation from [Cu(bipy)(CF)] to Cu(III) intermediates formed in the oxidative addition step is at work. [...]
2021 - 10.1021/acs.inorgchem.1c01595
Inorganic Chemistry, Vol. 60, Issue 15 (August 2021) , p. 11633-11639  
7.
20 p, 8.5 MB Steric and Electronic Effects on the Structure and Photophysical Properties of Hg(II) Complexes / Sánchez Férez, Francisco (Universitat Autònoma de Barcelona. Departament de Química) ; Rius-Bartra, Joaquim Mª (Universitat Autònoma de Barcelona. Departament de Química) ; Calvet, Teresa (Universitat de Barcelona. Departament de Mineralogia, Petrologia i Geologia Aplicada) ; Font-Bardia, Mercè (Universitat de Barcelona. Unitat de Difracció de Raig-X) ; Pons Picart, Josefina (Universitat Autònoma de Barcelona. Departament de Química)
Since many factors influence the coordination around a metal center, steric and electronic effects of the ligands mainly determine the connectivity and, thus, the final arrangement. This is emphasized on Hg(II) centers, which have a zero point stabilization energy and, thus, a flexible coordination environment. [...]
2021 - 10.1021/acs.inorgchem.0c03640
Inorganic Chemistry, Vol. 60, Issue 6 (March 2021) , p. 3851-3870  
8.
14 p, 3.2 MB Copper(II) N, N, O -Chelating Complexes as Potential Anticancer Agents / Peña, Quim (Universitat Autònoma de Barcelona. Departament de Química) ; Sciortino, Giuseppe (Universitat Autònoma de Barcelona. Departament de Química) ; Maréchal, Jean-Didier (Universitat Autònoma de Barcelona. Departament de Química) ; Bertaina, Sylvain (Aix-Marseille Université) ; Simaan, A. Jalila (Aix-Marseille Université) ; Lorenzo Rivera, Julia (Universitat Autònoma de Barcelona. Institut de Biotecnologia i de Biomedicina "Vicent Villar Palasí") ; Capdevila Vidal, Mercè (Universitat Autònoma de Barcelona. Departament de Química) ; Bayón Rueda, Joan Pau (Universitat Autònoma de Barcelona. Departament de Química) ; Iranzo, Olga (Aix-Marseille Université) ; Palacios Bonilla, Òscar (Universitat Autònoma de Barcelona. Departament de Química) ; Universitat Autònoma de Barcelona. Departament de Bioquímica i de Biologia Molecular
Three novel dinuclear Cu(II) complexes based on a N,N,O-chelating salphen-like ligand scaffold and bearing varying aromatic substituents (−H, −Cl, and −Br) have been synthesized and characterized. [...]
2021 - 10.1021/acs.inorgchem.0c02932
Inorganic Chemistry, Vol. 60, Issue 5 (March 2021) , p. 2939-2952  
9.
10 p, 4.2 MB Strain in Silica-Supported Ga(III) Sites : Neither Too Much nor Too Little for Propane Dehydrogenation Catalytic Activity / Praveen, C. S. (ETH Zürich. Department of Chemistry and Applied Biosciences) ; Borosy, A. P. (ETH Zürich. Department of Chemistry and Applied Biosciences) ; Copéret, Christophe (ETH Zürich. Department of Chemistry and Applied Biosciences) ; Comas-Vives, Aleix (Universitat Autònoma de Barcelona. Departament de Química)
Well-defined Ga(III) sites on SiO are highly active, selective, and stable catalysts in the propane dehydrogenation (PDH) reaction. In this contribution, we evaluate the catalytic activity toward PDH of tricoordinated and tetracoordinated Ga(III) sites on SiO by means of first-principles calculations using realistic amorphous periodic SiO models. [...]
2021 - 10.1021/acs.inorgchem.0c03135
Inorganic Chemistry, Vol. 60, Issue 10 (May 2021) , p. 6865-6874  
10.
9 p, 844.2 KB Computational Organometallic Catalysis : Where We Are, Where We Are Going / Lledós, Agustí (Lledós i Falcó) (Universitat Autònoma de Barcelona. Departament de Química)
This essay gives my personal perspective of the current stage of computational methods applied to modeling organometallic catalysis, as well as the new directions the field is taking. The first part of the essay deals with what I consider the state-of-the-art to build up energy profiles, regarding both chemical and computational models. [...]
2021 - 10.1002/ejic.202100330
European journal of inorganic chemistry, Vol. 2021, Issue 26 (July 2021) , p. 2547-2555  

Dipòsit Digital de Documents de la UAB : 19 registres trobats   1 - 10següent  anar al registre:
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