Friday, 6 October 2006
South Ballroom (Binghamton Regency Hotel and Conference Center)
325

Using molecular modeling to predict the ultraviolet-visible spectra of C-40 hydrocarbon carotenes and related C-20 retinals

Timothy M. Laher, Edward A Motea, Sarah M. Drnjevich, and Michael L Bucholtz. Gannon University, Erie, PA

The prediction of the ultraviolet-visible spectra of C-40 hydrocarbon carotenes and C-20 retinals has been made by molecular modeling using the density functional B3LYP in the Spartan molecular modeling software. After geometric optimization the LUMO-HOMO transition correlates well with the published ultra-visible spectral maxima and explains the spectral shifts seen in cis-trans isomers. The comparison of the calculated structure cis and all trans retinal to the crystalline structure shows a high degree of correlation.

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