ArticleJournal of molecular modeling2026
Tuning Cyclopentadiene Isomerization by Substituent Effects.
Article in Journal of molecular modeling, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
contextThe isomerization of substituted cyclopentadienyl systems plays an important role in understanding substituent effects on sigmatropic rearrangements and proton transfer processes. In this work, R- and proton-shifts in substituted cyclopentadienes (MeCp, tBuCp, SiMe
methodsAll calculations were performed using the Gaussian 16 software package. Geometry optimizations and energy calculations were carried out at the ωB97X-D/6-311+G(d,p) level of theory. Solvent effects (toluene, acetone, nitromethane) were included using the PCM model. Transition states were located using the QST2 method and verified by frequency analysis and intrinsic reaction coordinate (IRC) calculations. Topological analyses of the electron localization function (ELF) were performed with TopMod 09 along the IRC, forming the basis for Bond Evolution Theory (BET) analysis. QTAIM analyses were conducted using the Multiwfn program.
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