Several computational methods are available for predicting the singlet absorption transition wavelengths and oscillator strengths. We have developed a very useful spreadsheet tool that turns the predicted transitions into realistic transmittance, absorbance, and colorimetry values. The transitions are artificially concentrated in the absorbance spectrum. These absorbance spectra are converted to transmittance spectra. The transmittance spectra are transformed into the standard CIE tristimulus values. The tristimulus values are used to compute the chromaticity diagram and the standard RGB values. Finally, these RGB values are displayed on the spreadsheet to give the predicted color of the molecule from the dilute limit to full color saturation.This talk will discuss the differences between the three Gaussian jobs (ZINDO, CIS, and TD-DFT). Best practices will be covered for computing the UVVIS transitions using Gaussian. And a full tour of the spreadsheet tool will be given so that the attendee can either recreate the tool, or can use a copy of the tool supplied by the author via future correspondence.The second half of the talk will contain a survey of uses of this colorimetry tool. Researchers have used these methods to explore the color of bird eggs, the color changes of decomposing skin, and the color changes present in the degradation of explosives.

Bird eggs, bodies, and bombs - predicting visible spectra and color with Gaussian and Excel

247th National Meeting (2014)

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