The through--space and through--bond interactions in 1, 5 -- Cyclooctadiyne are studied. It is shown, with the assistance of improved MS--X_α method, that the through- space interactions decrease with the distance of...The through--space and through--bond interactions in 1, 5 -- Cyclooctadiyne are studied. It is shown, with the assistance of improved MS--X_α method, that the through- space interactions decrease with the distance of the orbitals, and both through--space and through--bond interactions of 1, 5- Cyclooctadiyne are sizable but those two interactions oppose each other causing the net splitting to be small for π_z orbital. The calculated ionization potentials are in good agreement with the experiment of photoelectron spectra.展开更多
文摘The through--space and through--bond interactions in 1, 5 -- Cyclooctadiyne are studied. It is shown, with the assistance of improved MS--X_α method, that the through- space interactions decrease with the distance of the orbitals, and both through--space and through--bond interactions of 1, 5- Cyclooctadiyne are sizable but those two interactions oppose each other causing the net splitting to be small for π_z orbital. The calculated ionization potentials are in good agreement with the experiment of photoelectron spectra.
