The ultraviolet-visible absorption spectrum of various conjugated molecules was simulated to investigate their suitability for use in the classic “particle-in-a-box” quantum chemistry experiment. At Lock Haven University, the diphenylpolyenes are currently used. These have the advantage of being conceptually simple molecules, but the disadvantage of absorbing in the ultraviolet region. Other molecules, such as cyanine dyes, absorb in the visible spectrum, but are more complicated in their structure. There are a total of seven functional groups that were tested. These groups are: alkene chains, phenyls, aldehydes, acids, ketones, amines, and three different (Z)-4-(3,5-difluoro-4-hydroxybenzylidene)-1,2-dimethyl-1H-imidazol-5(4H)-one (also known as DFHBI) molecules.

Quantum mechanical calculations of UV-VIS spectra of conjugated molecules

253rd National Meeting (2017)

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