Electrophilicity and spin polarization of simple substituted silylenes

• Published in: Chemical physics letters 2006-11, Vol.431 (1), p.210-215
• Main Authors: Chamorro, E., Santos, J.C., Escobar, C.A., Pérez, P.
• Format: Article
• Language: English
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/j.cplett.2006.09.072

Electropilicities defined within the spin-polarized density functional theory are valuable for characterization of global and local reactivity of halogen-substituted silylenes. For instance, the singlet–triplet vertical energy gap Δ E s → t v , is linearly related to the philicity for spin polarization ω S + . Such agreement is remarkable because the simplicity of associated spin potentials. The philicity indices, ω N, and ω S + , characterize a charge transfer process occurring at constant spin number, and the spin polarization for a process at constant number of electrons, respectively. These descriptors are explored for a series of substituted C 2HSiX silylene isomers (X = F, Cl, Br, H), providing new insights for a comprehensive description of global and local chemical reactivity patterns and halogen substituent effects in these systems.