Original version
Inorganic Chemistry. 2023, 62 (51), 21083-21090, DOI: https://doi.org/10.1021/acs.inorgchem.3c02889
Abstract
10-VE A≡A′ Diatomics, such as N≡N, C≡O, etc., have a strong σ2π4 triple bond plus a lone pair at each end. In our studies on 14-VE A≡B systems, such as C≡Pt, we find a similar bonding system plus a (5dδ)4 ring. Here, the A atom belongs to groups 13–17 and the B atom to groups 7–11. Also the BB′ combinations, triatomics, such as PtCO or DsCO or uranyl, and longer chains, such as AuCN and [NC-Au-CN]−, are discussed. The δ ring directly contributes to nuclear quadrupole coupling constants, and DFT calculations using the BH and H or mPW1K functionals reproduce the experimental trends of the NQCC.