Topological model to quantify the global reactivity indexes as local in Diels-Alder reactions, using density function theory (DFT) and local quantum similarity (LQS)
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Publication:1936962
DOI10.1007/S10910-012-0069-8zbMath1402.92462OpenAlexW2124879874MaRDI QIDQ1936962
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
TGSAdensity functional theory (DFT)molecular quantum similarityFukui functionDiels-Alder reactionsglobal and local reactivity indexes
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