Abstract:We compared and contrasted the substituent effects on ΔΕ s-t (singlet-triplet energy difference), band gap (ΔΕ HOMO-LUMO ), aromaticity, atomic polar tensor (APT) charge distribution and reactivity of 54 singlet and triplet fused Hammick silylenes derived from silabenzopyridine-4-ylidene (1s-27s, and 1t-27t), and the synthesized dialkylsilylene by Kira, respectively. In this investigation we found the following: (1) The most and the least thermodynamic stability compared to Kira's silylene is demonstrated by f… Show more
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