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Introduction of external field effects in the frontier molecular orbital theory of chemical reactivity
(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 ...
Proposal of a simple and effective local reactivity descriptor through a topological analysis of an orbital-weighted fukui function
(John Wiley and Sons Inc., 2017)
Frontier molecular orbital analysis for determining the equilibrium geometries of atmospheric prenucleation complexes
(John Wiley & Sons Inc, 2020-02)
A systematic characterization of the frontier molecular orbitals (FMO) of gas-phase prenucleation complexes between H2SO4 and other molecules present in the atmosphere (NH3, H2O, (CH3)OH, HF, (CH3)2PH, (CH3)SH) is carried ...
Local reactivity descriptors from degenerate frontier molecular orbitals
(2009)
Conceptual Density Functional Theory (DFT) has proposed a set of local descriptors to measure the reactivity on specific sites of a molecule, as an example dual descriptor has been successfully used in analyzing interesting ...
Theoretical investigation of the conformational space of baicalin
(Elsevier Science Inc, 2017-09)
Flavonoids are a large group of polyphenolic compounds ubiquitously present in plants. They are important components of human diet. They are recognized as potential drug candidates to be used in the treatment and prevention ...
In pursuit of negative Fukui functions: examples where the highest occupied molecular orbital fails to dominate the chemical reactivity
(Springer, 2013)
In our quest to explore molecules with chemically
significant regions where the Fukui function is negative, we
explored reactions where the frontier orbital that indicates
the sites for electrophilic attack is not the ...
Atom and Bond Fukui Functions and Matrices: A Hirshfeld-I Atoms-in-Molecule Approach
(Wiley VCH Verlag, 2016-09)
The Fukui function is often used in its atom-condensed form by isolating it from the molecular Fukui function using a chosen weight function for the atom in the molecule. Recently, Fukui functions and matrices for both ...
Reacciones de Diels-Alder utilizando heterociclos y carbociclos aromáticos como dienófilos. Una herramienta en estrategias sintéticas
(2011-03-28)
La reacción de Diels-Alder constituye una de las reacciones más utilizadas en Síntesis Orgánica. Esta reacción de cicloadición es de gran valor en la preparación de esqueletos carbonados y heterocarbonados. Mediante una ...