Covalent vs. Dative Bonding in Carbon Monoxide and Other 10-Valence-Electron Diatomics.

ABSTRACT: Valence bond theory (VB) was used to determine the extent and driving forces for covalent vs. dative bonding in 10-valence-electron diatomic molecules N₂, CO, NO⁺, CN^-, P₂, SiS, PS⁺, and SiP^-. VBSCF calculations were performed at the CCSD(T)/cc-pVDZ optimized geometries. The full triply bonded system included 20 VB structures. A separation of the σ and π space allowed for a subdivision of the full 20 structure set into sets of 8 and 3 for the π and σ systems, respectively. The smaller structure sets allowed for a more focused look at each type of bond. In situ bond energies for σ bonds, individual π bonds, the π system, and triple bonds follow expected trends. Our data shows that N₂ and P₂ have three co

SUBMITTER: Rizwan K 

PROVIDER: S-EPMC11596940 | biostudies-literature | 2024 Nov

REPOSITORIES: biostudies-literature