A new CBD-CC-E spectral similarity scale for optimizing computer-simulated UV–vis spectra

• A new CBD-CC-E spectral similarity scale is proposed to optimize computer-simulated UV–vis spectra. The scale was tested using the S1←S0 spectrum of the dithienyl-diketopyrrolopyrrole molecule (DPP2T), an important building block for manufacturing materials for optoelectronic applications. Our results indicate that the spectrum calculated at M06/6-311++G(d,p) level was the one that best reproduced the intensity and shape features of the experimental spectrum, while CAM-B3LYP/6-311++G(d,p) was the one that best reproduced the energy. The CBD-CC-E scale makes the comparison between computer-simulated and experimental spectra statistically based, allowing a systematic and automated choice of the theory level whose calculated spectrum best reproduces the shape, intensity or energy of the experimental UV–vis spectrum.

Ämnesord

NATURVETENSKAP  -- Kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences (hsv//eng)

NATURVETENSKAP  -- Fysik -- Den kondenserade materiens fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences -- Condensed Matter Physics (hsv//eng)

NATURVETENSKAP  -- Kemi -- Teoretisk kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)

Nyckelord

City block distance

Cross-correlogram

Spectral similarity scale

UV–vis spectroscopy

Chemistry

Kemi

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