HOMO-LUMO vs. lambda max
Dear Colleagues,
Something not addressed in all past postings :
What are the reservations or objections of equating the HOMO-LUMO energy gap
to the maximum wavelength peak (lambda max) in a UV-Vis spectra?
Are these the reasons?
(a) the HOMO-LUMO transition might be forbidden, hence does not show up in
the spectra
(b) the lambda max has vibrational contributions, so it is usually more
energetic than the 0-0 transition predicted.
For (a), is there a way to predict whether the transition is forbidden or
not? (I am using a commercial software PC Spartan Pro).
For (b), since at room temperature, the vibrational energy is relatively
small, I could still say the approximation is acceptable, right?
My apologies if these insult your intelligence; I am not trained as a
chemist, but a chemical engineer. Thank you very much.
Best regards,
H. K. Yeoh
26 April 2000