Browsing by Author "201-0491246"
Now showing items 61-80 of 89
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Jaramillo, Paula; Pérez, Patricia; Fuentealba Rosas, Patricio (American Chemical Society, 2009)Boron compounds are widely used in synthetic chemistry. The synthesis of the compounds is relatively easy, presenting thermodynamic stability and synthetic versatility. Almost all of them show electrophilic reactivity. ...
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Fuentealba Rosas, Patricio; Padilla-Campos, Luis; Reyes Vega, Orfa (IOS Press, 2004)© 2004 IOS Press and the authors. The static dipole polarizabilities of three series of clusters have been calculated and compared. They are the bare lithium clusters, the copper clusters and the mixed lithium-copper ...
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On the variations of electronic chemical potential and chemical hardness induced by solvent effects Meneses, L.; Fuentealba Rosas, Patricio; Contreras Ramos, Renato (ELSEVIER, 2006-12-29)The effects that a polarizable medium exerts on the electronic chemical potential and the chemical hardness of neutral and charged molecules are discussed in detail, using the continuum approach based on the polarizable ...
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Fuentealba Rosas, Patricio; Novoa, Trinidad; Cárdenas, Carlos (American Chemical Society, 2018-03-18)
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Muñoz, Macarena; Varas, Alejandro; Cárdenas, Carlos; Rogan Castillo, José; Fuentealba Rosas, Patricio (2013)Weakly bonded Cadmium clusters have, even for small number of atoms, many isomers that are stable structures. Before any attempt to use ab initio calculations on these clusters, a limited set of good possible stable isomers ...
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Muñoz, Macarena; Robles Navarro, Andrés; Fuentealba Rosas, Patricio; Cárdenas Valencia, Carlos (American Chemical Society, 2020)An alchemical transformation is any process, physical or fictitious, that connects two points in the chemical space. A particularly important transformation is the vanishing of a proton, whose energy can be linked to the ...
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Fuentealba Rosas, Patricio; Reyes Vega, Orfa (1987)The ground state potential energy curves of alkaline-earth monohydride ions have been investigated. A pseudopotential formalism including a corepolarization potential has been used. For the valence correlation energy a ...
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Cerda Monje, Andrea; Ormazábal Toledo, Rodrigo; Cárdenas Valencia, Carlos; Fuentealba Rosas, Patricio; Contreras Ramos, Renato (ACS, 2014)The origin of catalysis and selectivity induced by room temperature ionic liquids in several organic reactions has putatively been associated with the concept of cation ef fect (hydrogen bond donor ability of the ionic ...
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Jaramillo, Paula; Pérez, Patricia; Fuentealba Rosas, Patricio (2007)The empirical concepts of basicity and nucleophilicity are related but not strictly proportional. Hence, the aim of this study is to help in elucidating the range where both concepts are directly proportional. To do this, ...
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Vázquez Mayagoitia, Alvaro; Vargas, Rubicelia; Nichols, Jeffrey A.; Fuentealba Rosas, Patricio; Garza, Jorge (ELSEVIER, 2006-02-15)A linear relationship was found between the singlet-triplet excitation energy and the energy difference presented by the Kohn-Sham frontier molecular orbitals, independently of the used exchange-correlation functional and ...
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Meneses, L.; Araya, A.; Pilaquinga, F.; Fuentealba Rosas, Patricio (Elsevier B.V, 2008-07-20)The Baeyer–Villiger oxidation of some aldehydes and ketones has been revised by using the electrophilicity as a descriptor of reactivity. The global electrophilicity index evaluated at the ground state of a series of ...
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Meneses, L.; Fuentealba Rosas, Patricio; Contreras Ramos, Renato (PERGAMON-ELSEVIER SCIENCE, 2005-01-24)The global electrophilicity index evaluated at the ground state of benzylating and acylating agents shows a quantitative linear relationship with the experimental substrate selectivity index evaluated for a series of ...
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David, Jorge; Fuentealba Rosas, Patricio; Restrepo, Albeiro (ELSEVIER, 2008-05-20)We present relativistic and non-relativistic ab initio treatments of the hexafluorides of group 10 metals. Non-relativistic equilibrium geometries belong to the D-4h point group while relativistic calculations afford O-h ...
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Fuentealba Rosas, Patricio (ELSEVIER, 2004-10-21)A serious discrepancy of almost 20% has been found between the experimentally measured static dipole polarizability of aluminium atom and very exhaustive theoretical calculations. This fact is important because in some ...
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Orellana, W.; Fuentealba Rosas, Patricio (ELSEVIER, 2006-09-15)The monovacancy and the divacancy in single-walled carbon nanotubes (CNTs) are addressed by spin-density functional calculations. We study these defects in four nanotubes, the armchair (6,6) and (8,8) and the zigzag (10, ...
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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 ...
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Cárdenas Valencia, Carlos; Tiznado Vásquez, William; Ayers, Paul W.; Fuentealba Rosas, Patricio (AMER CHEMICAL SOC, 2011-02-25)In the course of a reaction it is the shape of the Fukui potential that guides a distant reagent toward the site where an electrophile/nucleophile is willing to accept/ donate charge. In this paper we explore the ...
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Novoa, Trinidad; Contreras-García, Julia; Fuentealba Rosas, Patricio; Cárdenas, Carlos (American Institute of Physics Inc., 2019)It has become recently clear that chemical bonding under pressure is still lacking guiding principles for understanding the way electrons reorganize when their volume is constrained. As an example, it has recently been ...
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Comelli, Nieves C.; Fuentealba Rosas, Patricio; Castro, Eduardo A.; Jubert, Alicia H. (Springer, 2010)The equilibrium structures, the planarity of the C (=O)X linkage and the nature of the chemical bond in the Y−C(=O)−XR1R2 [where: Y= −CH−(CH2−CH2−CH3)2, X=N,O and R1, R2= H; alkyl and aryl groups and lone pair electrons ...
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Inostroza, N.; Letelier Domínguez, Jorge; Senent, M. L.; Fuentealba Rosas, Patricio (PERGAMON-ELSEVIER SCIENCE LTD, 2008-12-01)We determined the energies for ro-vibrational transitions of fluoromethylidynium (CF+) using a numerical variational approach and a Potential Energy Function calculated with the internally contracted multireference, ...