Browsing by Author "Contreras Ramos, Renato"
Now showing items 1-20 of 35
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(Biophysical Society, 2007)We report a combined quantum mechanics/molecular mechanics (QM/MM) study to determine the protein-ligand interaction energy between CDK2 (cyclin-dependent kinase 2) and five inhibitors with the N2-substituted 6-cyclohexy ...
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(2002)The Claisen rearrangement of allyl phenyl ether, allyl phenylamine, and allyl phenyl thioether, together with the family of H, CH3, OCH3, Cl, F, and CN, meta-substituted molecules, is studied within a density functional ...
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(Elsevier, 1998)Semiempirical Amsterdam Density Functional (ADF) and ab-initio (B3LYP) density functional theory (DFT) calculations are used to analyze the isomerization reaction MCN ⇔ MNC, for M = H, Li and Na systems. A molecular ...
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(2005)The regioselective [2+2] cycloaddition of a substituted benzyne possessing a fused four-membered ring to a ketene acetal has been theoretically studied. This cycloaddition presents a two-step mechanism that is initiated ...
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(1990)The relative thermodynamic stabilities of several ion-pair structures, including intimate and solvent-separated forms, in solution have been studied for the allyl+/F- and allyl-/Li+ model systems. The electrostatic part ...
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(American Chemical Society, 2003)In this paper we describe a method to obtain estimates of the relative nucleophilicity for a series of neutral and charged electron donors from their solution phase ionization potential (Is). The relationship between ...
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(2003)A reactivity picture developed within the spin-polarized density functional theory defined in the E{N, NS, v(r)} space is discussed. The reactivity model including changes in the total number of electrons N, the spin number ...
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(AMER CHEMICAL SOC, 2008-12-25)The UV-vis absorption spectra of the photoreceptor chromophores biliverdin (BV) in the ZZZssa conformation and the phycocyanobilin (PCB) with conformations ZZZssa and ZZZasa have been investigated by means of time-dependent ...
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(2005)Four different ways to condense the Fukui function are compared. Three of them perform a numerical integration over different basins to define the condensed Fukui function, and the other one is the most traditional Fukui ...
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(AMER CHEMICAL SOC, 2006-07-06)This work deals with exploring some empirical scales of nucleophilicity. We have started evaluating the experimental indices of nucleophilicity proposed by Legon and Millen on the basis of the measure of the force constants ...
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(Springer-Verlag, 1993)The potential curve of the ground state dissociation of Li-F in water has been studied by a combination of a standard ab initio Hartree-Fock procedure and a perturbative reaction field approach. The electrostatic solute-solvent ...
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(1993)Density functional theory provides physically meaningful ionic radii to build up electrostatic potentials for singly charged negative and positive monoatomic ions. On the basis of these electrostatic potentials, electrostatic ...
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(2000)Electronic substituent effects may be rationalized in terms of Hammett- like linear relationships between global energy-dependent quantities and local electronic descriptors of reactivity. These linear relationships are ...
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(1994)Useful energy-density relationships, connected with the embedding of singly charged postive or negative atomic ions in polar solvents, are developed. The insertion of the atomic charged system into the polarizable host is ...
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(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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(Springer New York LLC, 1998)© Springer-Verlag 1998. Recently, the proton affinity (PA) of ozone was experimentally determined by Cacace and Speranza [Science (1994) 265: 208] using a bracketing technique that involved the proton transfer (PT) reactions: ...
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(1986)By means of an iterative consistency method it has been determined a complete potential field for the urea molecule. The force constants set which interpretates well the vibrational spectra of urea and its deutero derivatives ...
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(1992)External field effects are introduced in both charge and orbital control terms of Klopman–Salem formalism for the study of chemical reactivity in condensed phase. An analytical expression is derived for the change of the ...
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(1991)Electrostatic solvation energies of singly charged monoatomic ions may be predicted from the knowledge of an electrostatic potential buildup from a physically meaningful ionic radius. Since the asymptotic behavior of the ...
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(1994)A Kohn-Sham (KS) like formalism for the calculation of solvation energies of singly charged ions is presented. The approximate theory is based on a simple model that represents embedding an atomic ion into a polarizable ...
