Now showing items 1-6 of 6
New Perspectives on the Role of Frontier Molecular Orbitals in the Study of Chemical Reactivity: A Review
(Brazilian Chemical Soc, 2016-01-01)
Molecular orbitals play a crucial role in the understanding of the chemical reactivity at the atomic level and are important descriptors for the rationalization of various chemical reactions. In this context, the molecular ...
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 ...
Condensation of Frontier Molecular Orbital Fukui Functions
A comparison of the regional Fukui index evaluation within the frontier molecular orbital (FMO) Fukui functions is presented. The atoms-in-molecules (AIM) real space-based condensation scheme is compared against a basis ...
Theoretical study of the C‐ vs. O‐Acylation of metal enolates. Frontier molecular orbital analysis including solvent effects
An extended version of the Klopman–Salem equation of chemical reactivity, which incorporates the effect of an external electrostatic field in both charge and orbital contributions, has been applied to analyze the reactivity ...
Proposal of a simple and effective local reactivity descriptor through a topological analysis of an orbital-weighted fukui function
The prediction of reactivity is one of the long-standing objectives of chemistry, contributing to enforce the link between theory and experiment. In particular, the regioselectivity of aromatic molecules has motivated the ...