Topological model to quantify the global reactivity indexes as local in Diels-Alder reactions, using density function theory (DFT) and local quantum similarity (LQS)
DOI10.1007/S10910-012-0069-8zbMATH Open1402.92462OpenAlexW2124879874MaRDI QIDQ1936962FDOQ1936962
Authors: Alejandro Morales-Bayuelo, Ricardo Vivas-Reyes 
Publication date: 11 February 2013
Published in: Journal of Mathematical Chemistry (Search for Journal in Brave)
Full work available at URL: https://doi.org/10.1007/s10910-012-0069-8
Recommendations
- Similarity approach to chemical reactivity. Torquoselectivity in pericyclic reactions
- scientific article; zbMATH DE number 1890149
- Theoretical model for the polarization molecular and Hückel treatment of phosphocyclopentadiene in an external electric field: Hirschfeld study
- A new approach to the estimation of the fullerene reactivity in 1,3-dipolar addition based on polarizability indices
- scientific article; zbMATH DE number 1996318
TGSAdensity functional theory (DFT)molecular quantum similarityFukui functionDiels-Alder reactionsglobal and local reactivity indexes
Cited In (8)
- Theoretical model for the polarization molecular and Hückel treatment of phosphocyclopentadiene in an external electric field: Hirschfeld study
- Title not available (Why is that?)
- Why is the dual descriptor a more accurate local reactivity descriptor than Fukui functions?
- Why are the local hyper-softness and the local softness more appropriate local reactivity descriptors than the dual descriptor and the Fukui function, respectively?
- Quantifying the distortion by spin-orbit and spin-spin coupling in molecular clusters using molecular quantum similarity
- Molecular quantum similarity studies and molecular properties of the Tungsten intermediates \([\hbox{W}_6 \hbox{I}_{14}]^{2-}\) clusters
- A possible way to quantify the \textit{philicity} using molecular quantum similarity and chemical reactivity indices
- A new approach to the estimation of the fullerene reactivity in 1,3-dipolar addition based on polarizability indices
Uses Software
This page was built for publication: Topological model to quantify the global reactivity indexes as local in Diels-Alder reactions, using density function theory (DFT) and local quantum similarity (LQS)
Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q1936962)
