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 the quantitative definition of the molecular electrophilic power and a variational method for the distribution of the transferred charge. A condensation scheme to atoms or frag...

Our experimental and computational results demonstrate an unusual electrophilicity of oxalic acid, the simplest dicarboxylic acid. The monomer is characterized by an adiabatic electron affinity and electron vertical detachment energy of 0.72 and 1.08 eV (±0.05 eV), respectively. The electrophilicity results primarily from the bonding carbon-carbon interaction in the singly occupied molecular or...

Material and methods A 3-hour EHC was performed in 13 Warmblood horses (11 mares, 2 geldings). All horses were clinically healthy but had variable degrees of insulin sensitivity, were some horses were defined as insulin resistant. Blood samples for analysis of plasma glucose and insulin were collected before the start of the EHC, every 10-min during the EHC and immediately after the EHC. Mean, ...

The present approach for determining the electrophilicity (E) and nucleophilicity (N) of aldehydes includes a kinetic study of KMNO4 oxidation and NaBH4 reduction of aldehydes. A transition state analysis of the KMNO4 promoted aldehyde oxidation reaction has been performed, which shows a very good correlation with experimental results. The validity of the experimental method has been tested usi...

using the computational methods, the interaction effect of tyrosine amino acid on graphene wasinvestigated. for this purpose, the density functional theory (dft) in the ground state of 6-31gwas used, and the interaction effects of tyrosine on graphene was investigated through attachmentto three different base positions. different parameters such as energy levels, the amount ofchemical shift in ...

Chemical hardness (), absolute electronegativity (), and electrophilicity () have importantapplications in inorganic chemistry. These concepts are defined quantitatively as � � �� � ����,� � �� � ����, � � ������Where I is the ionization energy and A is the electron affinity. In thisstudy, graphical method was used to see the relation of electron configuration with chemicalhardness, absolute el...

In a previous work (L. R. Domingo, M. J. Aurell, P. Perez and R. Contreras, Tetrahedron 2002, 58, 4417) we proposed that the difference in global electrophilicity index be taken as a measure of the polarity at the transition state in intermolecular Diels-Alder reactions. We herein extend this model to deal with intramolecular Diels-Alder (IMDA) processes. The transferability of the empirical re...