10-Valence-Electron C≡O and the 14-VE C≡Pt: Two Triple-Bonded Isoelectronic Families Differing by a dδ4 Ring
Michiko Atsumi1, Pekka Pyykkö2
1Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Oslo, Norway. Postboks 1033, Oslo 0315, Norway.
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.
Related Concept Videos
π Molecular Orbitals of 1,3-Butadiene
The simplest conjugated diene is 1,3-butadiene: a four-carbon system where each carbon is sp2-hybridized and has an unhybridized p orbital that contains an unpaired electron. According to molecular orbital theory, atomic orbitals combine to form molecular orbitals such that the number...
Aromatic Hydrocarbon Anions: Structural Overview
Due to the absence of continuous...
Aromatic Hydrocarbon Cations: Structural Overview
Removing one hydrogen from the intervening CH2 group...
UV–Vis Spectroscopy: Woodward–Fieser Rules
¹³C NMR: Distortionless Enhancement by Polarization Transfer (DEPT)
Stereoisomerism of Cyclic Compounds


