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Sep 21, 2016 at 10:19 comment added Martin - マーチン Not only that, but there are still sources out there stating that the HOMO of CO is antibonding in character. If we can't even get that right by intuition, it is not hard to imagine that we will fail at predicting more complicated features.
Sep 21, 2016 at 10:06 comment added orthocresol Agreed. It has its uses, say for something like HF where there are very few orbitals overlapping, but in CO it's really difficult (more precisely, I found it difficult) to use "intuition" because the C2s, C2p, O2p all interact significantly. Even the usual adage of "AOs close in energy to the MO contribute more" fails here because the HOMO is very close to O2p energy level.
Sep 21, 2016 at 9:44 comment added Jan Well, there is a hint that the lower orbitals will generally be centred on the electronegative partner and the higher ones generally on the electropositive partner, but that’s a weak indication at best.
Sep 21, 2016 at 9:21 history answered getafix CC BY-SA 3.0