Browsing by Author "Pérez López, Patricia"
Now showing items 1-9 of 9
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Chamorro, Eduardo; Santos, J. C.; Escobar, C. A.; Pérez López, Patricia (ELSEVIER, 2006-11-11)The philicity indices, omega(N), and omega(+)(S), characterize a charge transfer process occurring at constant spin number, and the spin polarization for a process at constant number of electrons, respectively. These ...
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Pérez López, Patricia; Andrés, Juan; Safont, Vincent S.; Contreras Ramos, Renato; Tapia, O. (AMER CHEMICAL SOC, 2005-05-12)Spin forbidden 1,2-cycloadditions of triplet methylene to alkenes have been theoretically studied as an example of the two-state reactivity paradigm in organic chemistry. The cycloadditions of triplet methylene to ethylene ...
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Guerra, Doris; Contreras Ramos, Renato; Pérez López, Patricia; Fuentealba Rosas, Patricio (ELSEVIER, 2006-02-15)In this Letter, the mathematical expressions corresponding to the kernel, local and global spin softness have been derived, and their relationship with other indices have been explored. Introducing various spin kernels, ...
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Jaramillo, Paula; Fuentealba Rosas, Patricio; Pérez López, Patricia (ELSEVIER, 2006-08-31)A recently introduced empirical nucleophilicity index for a series of n- and pi-nucleophiles was evaluated. The index is based on the frontier molecular orbital information of the nucleophile and its electrophilic partner. ...
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Domingo, Luis R.; Pérez López, Patricia; Contreras Ramos, Renato (WILEY-V C H VERLAG GMBH, 2006-01-16)Small cycloalkynes possess a pi-strain-induced electrophilicity related to the bending of the C-SP3-C-SP-C-SP bond angle. For cyclopentyne and benzyne, the electrophilicity index defined in the context of density functional ...
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Domingo, Luis R.; Pérez López, Patricia; Contreras Ramos, Renato (PERGAMON-ELSEVIER SCIENCE LTD, 2004-07-26)The global and local electrophilicity indexes have been used to characterize the reactivity pattern of the C=C double bond towards nucleophilic addition reactions. A wide family of molecules including ketones, esters, ...
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Aizman, Arie; Contreras Ramos, Renato; Pérez López, Patricia (PERGAMON-ELSEVIER SCIENCE LTD, 2005-01-24)The local electrophilicity of a series of 28 carbenium ions has been ranked within a theoretical absolute scale. New substituent constants are introduced to account for the responses of the electrophilicity pattern induced ...
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Jaramillo, Paula; Domingo, Luis R.; Pérez López, Patricia (ELSEVIER, 2006-03-10)For an important class of organic reactions in which a fragment of the reactants, the leaving group (LG) or nucleofuge (Z), is detached of the substrate bearing the bonding electron pair, the global electrophilicity index ...
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Guerra, Doris; Andrés, Juan; Chamorro, Eduardo; Pérez López, Patricia (2007)Global and local indices based on the spin-polarized density functional theory (SP-DFT) have been used to rationalize the philicity power and spin polarization pattern of a family of singlet substituted phenylhalocarbenes, ...