Browsing by Author "XX617897"
Now showing items 1-20 of 90
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(Bentham Science Publishers, 2010-11-02)Three different intramolecular Diels-Alder (IMDA) reactions associated with the formation of fused and bridged tricyclodecane skeletons have been studied at the B3LYP/6-31G(d) computational level. While substitution on ...
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(2012)A local measure of the electrophilicity has been recently proposed to analyze the chemical reactivity of several kinds of molecules. In this work a theoretical rationalization of the local extension is proposed following ...
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(1995)The variation of the charge capacity of a double‐layer 1T–TiS2 model system upon increasing intercalation with lithium is examined at a molecular level. The charge capacity is modeled through the global hardness index of ...
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(John Wiley & Sons, 1994-10-14)The variation of the charge capacity of a double-layer 1T-TiS2 model system upon increasing intercalation with Lithium is examined at a molecular level. The charge capacity is modeled through the global hardness index of ...
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(American Chemical Society, 2000)A semilocal (regional) model to describe the effects of chemical substitution on gas-phase acid-base reactivity is developed and tested. A simple relationship connecting regional changes in electron density and global ...
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A statistical thermodynamics interpretation of the solvations energy within the continuum approach (Sociedad Chilena de Química, 1989-03-14)En este trabajo, se presenta una discusión sobre la naturaleza fisica de la energia de solvatación basada en un modelo termodinámico estadistico. A partir de él se puede obtener una partición completa de la energia libre ...
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(Elsevier, 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 ...
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(Elsevier, 2009-08-19)Meroditerpenoids, 2-[20(E)-30,70,110,150-tetramethylhexadec-2-en-10-yl]-6-methyl-1,4-benzohydroquinone diacetate and 40-chlorostypotriol triacetate, along with eight known compounds isolated from the dichloromethane ...
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(Amer Chemical Soc, 2011-02-18)It is proposed that the electrofugality of a fragment within a molecule is determined by its group nucleophilicity. The variation of electrofugality should be tightly related to the electron releasing ability of the ...
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(John Wiley and Sons Inc., 1999)The effect of the basicity of methyl-amines on hydrogen bonding (HB) with HCOOH is examined in both gas and solution phases. In the gas phase, the strength of HB may be related to the proton affinity (PA) difference between ...
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(2007)A theoretical study of the beta-scission reactions for some thioimidoyl radicals (R-1-N=C-center dot-S-R-2) using a recently introduced homofugality index, nu(center dot) is presented. This index, that was defined as a ...
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Bond Fukui Functions As Descriptor of the Electron Density Reorganization in pi Conjugated Systems (AMER CHEMICAL SOC, 2012-01-06)The bond Fukui function is introduced and tested as a new reactivity index capable of predicting the evolution of bond breaking and formation processes during an organic reaction involving pi conjugated systems. As an ...
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(American Chemical Society, 2011-11-29)The bond Fukui function is introduced and tested as a new reactivity index capable of predicting the evolution of bond breaking and formation processes during an organic reaction involving π conjugated systems. As an ...
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(Royal Soc Chemistry, 2015)We herein report an experimental and theoretical study on preferential solvation effects for the reactions of 1-fluoro and 1-chloro-2,4-dinitrobenzene towards morpholine in acetonitrile, water and mixtures of them of varying ...
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(2002)A comparative study between a relative experimental scale of electrophilicity and a theoretical absolute scale based on electronic reactivity indexes is presented. The theoretical scale correctly predicts the experimental ...
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(2002)The molecular mechanisms for the cycloaddition reactions of four low activated 1,3-butadiene systems (1,3-butadiene, (E)-1,3-pentadiene, (Z)-1,3-pentadiene, and 4-methyl-1,3-pentadiene) with dimethyl acetylenedicarboxylate ...
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(Royal Society of Chemistry, 2018)The reaction of 2,4-dinitrobenzenesulfonyl chloride toward propylamine was kinetically evaluated in 19 organic solvents and 10 ionic liquids as reaction media. This study was compared with a previous study to experimentally ...
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(American Chemical Society, 1996)A combined methodology of semiempirical density functional (DFT) and Hartree-Fock (HF) theories is used to analyze the solution-phase proton-transfer (PT) process in the H2O⋯HX (X = F, Cl, and OH) model systems. Gas-phase ...
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(ELSEVIER, 2006-04-28)Two classical tools, the intermolecular stretching force constants of H-bonded complexes and the molecular electrostatic potential are used to propose a nucleophilicity index evaluated for a series of pyridines. The model ...
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(2009)A detailed numerical study of several isomers of the Li10 cluster has been done. The analysis of the electronic localization function and the analysis of energy diagrams revealed the existence of one cluster with an inner ...
