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I want to know the way, how to know which atom has greatest coefficient in a particular MO level in π-MO of a π conjugated system. I faced this problem when I was going through weak nucleophile attack in the beta C of Acrolein as they say that weak nucleophiles attack the beta carbon of acrolein because it has highest coefficient in the LUMO. But I wanna know how beta Carbon has highest coefficient in the LUMO of acrolein? Is there any method by comparing the electronegativities of the atoms? I know the process to decide this in case of normal MO but I can not get it in π-Mo of π conjugated system.

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  • $\begingroup$ You probably want to look at (at least) extended Hückel theory. Certainly, at the end of the day, everything comes back to electronegativity, but there isn't a direct link; from EN you need to go to orbital energies, which feed into the matrices in Hückel theory... For a slightly more qualitative approach I suggest checking out Fleming's book (Ctrl-F in chemistry.stackexchange.com/questions/37303/…). $\endgroup$ – orthocresol May 29 '20 at 18:41

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