Browsing by Author "2eb1b611-4bd3-4175-9fcd-42640252e6fc"

Now showing items 1-12 of 12

    • Condensation of Frontier Molecular Orbital Fukui Functions 
      Bulat, Felipe A.; Chamorro, Eduardo; Fuentealba Rosas, Patricio; Toro Labbé, Alejandro (2004)
      A comparison of the regional Fukui index evaluation within the frontier molecular orbital (FMO) Fukui functions is presented. The atoms-in-molecules (AIM) real space-based condensation scheme is compared against a basis ...
    • Dual Emission of a Novel (P,N) Re 
      Pizarro, Nancy; Duque, Mario; Chamorro, Eduardo; Nonell, Santi; Manzur Saffie, Jorge; De la Fuente, Julio; Günther Sapunar, Germán; Cepeda Plaza, Marjorie; Vega, Andrés (American Chemical Society, 2015)
      © 2015 American Chemical Society. The spectroscopic, electrochemical, and photophysical properties of the new complex [P,N-{(C<inf>6</inf>H<inf>5</inf>)<inf>2</inf>(C<inf>5</i ...
    • Evaluation of the Antioxidant Activity of the Flavonoids Isolated from Heliotropium Sinuatum Resin Using ... 
      Barriga González, Germán; Chamorro, Eduardo; Salinas, Melissa; Modak, Brenda; Olea Azar, Claudio (Sociedad Chilena Química, 2016)
      The antioxidant capacity has been determined for a number of flavonoid compounds from Heliotropium sinuatum, a plant that grows in arid areas in the north of Chile. The methodologies used were: ORAC(FL) (oxygen radical ...
    • Kinetics and photophysical behavior of the P,N-Re-I complex [P,N-{(C6H5)(2)(C5H4N)P}Re(CO)(3)(O-O3SCF3)]: ... 
      Prado, Gaspar; Ibañez, María Belén; Acosta, Alison; Chamorro, Eduardo; Hermosilla Ibañez, Patricio; Günther Sapunar, Germán; Pizarro, Nancy; Vega, Andrés (Elsevier, 2017)
      The reaction of [P,N-{(C6H5)(2)(C5H4N)P}Re(CO)(3)Br] (RePNBr) with silver triflate leads to the complex [P,N-{(C6H5)(2)(C5H4N)P}Re(CO)(3)(O-CF3SO3)] (RePNTfO) with moderate yield. This new P,N-Re-I triflate compound contains ...
    • Nuclear Fukui functions from nonintegral electron number calculations 
      Cárdenas, Carlos; Chamorro, Eduardo; Galván, Marcelo; Fuentealba Rosas, Patricio (2007)
      Numerical results for the nuclear Fukui function (NFF) based on a nonintegral number of electrons methodology (NIEM) are reported for a series of simple diatomic molecules. A comparison with those obtained from other ...
    • Structural and photophysical properties of [(CO) 
      Gallardo, Hector; Cepeda-Plaza, Marjorie; Nonell, Santi; Günther Sapunar, Germán; Chamorro, Eduardo; Pizarro, Nancy; Vega, Andrés (Elsevier Ltd, 2015)
      © 2015 Elsevier Ltd. All rights reserved.The multimetallic complex [[(CO)<inf>3</inf>(phen)Re(μ-Br)Re(phen)(CO)<inf>3</inf>][(CO)<inf>3</inf>Re(μ-Br)<inf>3</inf>Re(CO)<i ...
    • The bonding nature of some simple sigmatropic transition states from the topological analysis of the electron ... 
      Chamorro, Eduardo; Santos, Juan C.; Gómez, Badhin; Contreras Ramos, Renato; Fuentealba Rosas, Patricio (2002)
      It is shown that the topological analysis of the electron localization function (ELF), a measure of the local Pauli repulsion, is a useful tool to describe the bonding nature of transition structures of simple pericyclic ...
    • Theoretical study of intramolecular proton transfer reactions in some thiooxalic acid derivatives 
      Chamorro, Eduardo; Toro Labbé, Alejandro; Fuentealba Rosas, Patricio (2002)
      The intramolecular proton-transfer reactions in some thiooxalic acid derivatives HY - C(=O)-C(=S)-XH, (1) X=O, Y=O; (2) X=O, Y=S; (3) X=S, Y=S, have been studied in the gas-phase at the B3LYP/6-311+G(d,p) level of theory. ...
    • Theoretical study of the gas-phase decomposition of neutral α-amino acid ethyl esters. Part 1 - The elimination ... 
      Quijano, Jairo; Notario, Rafael; Chamorro, Eduardo; León, Luis A.; Sánchez, Claudia; Alarcón, Gustavo; Quijano, J. Camilo; Chuchani, Gabriel (2002)
      Theoretical studies of the thermolysis of two α-amino acid ethyl esters in the gas phase were carried out using ab initio theoretical methods, at the HF/6-31G(d) and the MP2/6-311 + G(2d,p)//MP2/6-31G(d) levels of theory. ...
    • Theoretical study of the surface reactivity of alkaline earth oxides: Local density of states evaluation ... 
      Cárdenas Valencia, Carlos; De Proft, Frank; Chamorro, Eduardo; Fuentealba Rosas, Patricio; Geerlings, Paul (AMER INST PHYSICS, 2008-01-17)
      The local softness of MgO, CaO, SrO, and BaO (100) surfaces has been studied using a model based on the local density of states. In all the species, the local softness chemical reactivity of oxygen atoms at the surface ...
    • Theoretical study of the thermolysis reaction of Ethyl β-hydroxycarboxylates in the gas phase 
      Notario, Rafael; Quijano, Jairo; Camilo Quijano, J.; Gutiérrez, Luisa P.; Suárez, Wilmar A.; Sánchez, Claudia; León, Luis A.; Chamorro, Eduardo (2002)
      Theoretical studies on the thermolysis of three ethyl β-hydroxycarboxylates in the gas phase were carried out using ab initio theoretical methods, at the MP2/6-31G(d) and MP2/6-311++G(2d,p)//MP2/6-31G(d) levels of theory. ...
    • Variation of the Electrophilicity Index along the Reaction Path 
      Chamorro, Eduardo; Chattaraj, Pratim K.; Fuentealba Rosas, Patricio (2003)
      A study was performed on the variation of the electrophilicity index along the reaction path. Implications within the widely used finite difference approximation for density-functional based reactivity descriptors, their ...