Browsing by Subject "DFT"

Now showing items 1-6 of 6

    • Cathodic behavior of 2,3-dihydrooxoisoaporphines comportamiento catódico de 2,3-dihidro-oxoisoaporfinas 
      Sobarzo Sánchez, Eduardo; Olea Azar, Claudio; Alarcón, Jaime; Opazo, Lucía; Cassels Niven, Bruce (2003)
      The electrochemical behavior of two representative 2,3-dihydro-7H-dibenzo[de,h]quinolin-7-ones was determined using cyclic voltammetry in DMSO as solvent and rationalized by quantum chemical calculations using ab initio ...
    • Electrochemical, ESR, theoretical studies and in vitro anti-t. cruzi activity of 2-Organometallic-5-Nitro ... 
      Barriga González, Germán; Olivares Petit, Carla; Toro, Patricia M.; Klahn, A. Hugo; Olea Azar, Claudio; Maya Arango, Juan D.; Huentupil, Yosselin; Arancibia, Rodrigo (Soc. Chilena de Química, 2020)
      The bioorganometallic compounds 2-cyrhetrenyl-5-nitro-benzimidazole (Bzn-1) and 2-ferrocenyl-5-nitro-benzimidazole (Bzn-2) have been proposed as potential anti-Trypanosoma cruzi agents. In this regard, electrochemical, ...
    • ESR and electrochemical studies of 2-acylpyridines and 6,6′-diacyl-2, 2′-bipyridines 
      Olea Azar, Claudio; Abarca, B.; Norambuena, E.; Opazo, L.; Rigol, C.; Ballesteros, R.; Chadlaoui, M. (2005)
      The ESR spectra of radicals obtained by electrolytic reduction of 2-acylpyridines and 6,6′-diacyl-2,2′-bipyridines were measured in dimethylsulfoxide (DMSO) and analyzed by quantum chemical calculations. The electrochemistry ...
    • Protonation Sites, Tandem Mass Spectrometry and Computational Calculations of o-Carbonyl Carbazolequinone ... 
      Martínez Cifuentes, Maximiliano; Clavijo Allancan, Graciela; Zúñiga Hormazábal, Pamela; Aranda Zapata, Braulio Sebastián; Barriga, Andrés; Weiss López, Boris; Araya Maturana, Ramiro (MDPI AG, 2016)
      A series of a new type of tetracyclic carbazolequinones incorporating a carbonyl group at the ortho position relative to the quinone moiety was synthesized and analyzed by tandem electrospray ionization mass spectrometry ...
    • Structure and bonding in the hydrothermally synthesized copper(I) complex Cu4(μ2-Cl)4(BIPY)2 
      Moreno, Yanko; Spodine Spiridonova, Evgenia; Vega, Andrés; Saillard, Jean Yves (Elsevier S.A., 2003)
      The title compound corresponds to a molecular product of the hydrothermal reaction of CuCl2, Zn, and BIPY (BIPY=2,2′-bipyridine) in the presence of phosphoric acid. The structure of the neutral complex Cu 4(μ2-Cl)4(BIPY)2 ...
    • Theobroma cacao L. compounds: Theoretical study and molecular modeling as inhibitors of main SARS-CoV-2 protease 
      Yáñez Osses, Osvaldo Andrés; Osorio, Manuel Isaías; Areche Medina, Carlos Alberto; Vásquez Espinal, Alejandro; Bravo, Jéssica; Sandoval Aldana, Angélica; Pérez Donoso, José M.; González Nilo, Fernando Danilo; Matos, María Joao; Osorio, Edison; García Beltrán, Olimpo José; Tiznado Vásquez, William Artemio (Elsevier, 2021)
      Cocoa beans contain antioxidant molecules with the potential to inhibit type 2 coronavirus (SARS-CoV-2), which causes a severe acute respiratory syndrome (COVID-19). In particular, protease. Therefore, using in silico ...