Photo by cdc from unsplash
Abstract The electronic structure and the conjugation in allyltetrylenes Ar-E-η3-C3H4 (E= Si, Ge, Sn, Pb; Ar = С6H3Trip2 (1), Ph (1′)), which exhibit the unique symmetric η3-coordination among the allyl compounds of… Click to show full abstract
Abstract The electronic structure and the conjugation in allyltetrylenes Ar-E-η3-C3H4 (E= Si, Ge, Sn, Pb; Ar = С6H3Trip2 (1), Ph (1′)), which exhibit the unique symmetric η3-coordination among the allyl compounds of the main groups, were studied by the DFT based methods. The QTAIM molecular graph exhibits two metal-allyl bond paths, which form 4-membered metallacycles. The advance aromaticity criteria NICS-scan, electron density of delocalized bonds (EDDB) and gauge-including magnetically induced currents (GIMIC) were firstly applied to the 1. The method results demonstrate a strong cyclic delocalization for organometallics. According to the NICS and GIMIC values, the aromaticity degree diminishes in the series Si ∼ Ge > Sn > Pb. According to the EDDB results, it increases in the series Si
Journal Title: Journal of Molecular Structure
Year Published: 2021
Link to full text (if available)
Share on Social Media: Sign Up to like & get
recommendations!