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A new CBD-CC-E spec...
A new CBD-CC-E spectral similarity scale for optimizing computer-simulated UV–vis spectra
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- de Araujo, L. O. (author)
- Federal University of Technology, BRA,Univ Tecnol Fed Parana, Grad Program Chem, Curitiba, PR, Brazil.
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- Neto, A. L. (author)
- Federal University of Technology, BRA,Univ Tecnol Fed Parana, Grad Program Chem, Curitiba, PR, Brazil.
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- Scalon, L. (author)
- University of Campinas, Campinas, BRA,Univ Estadual Campinas, Grad Program Chem, Campinas, SP, Brazil.
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- Rodrigues, P. C. (author)
- Federal University of Technology, BRA,Univ Tecnol Fed Parana, Grad Program Chem, Curitiba, PR, Brazil.
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- Floriano, J. B. (author)
- Federal University of Technology, BRA,Univ Tecnol Fed Parana, Grad Program Chem, Curitiba, PR, Brazil.
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- Araujo, Moyses, 1975- (author)
- Uppsala universitet,Materialteori,Uppsala Univ, Mat Theory Div, Dept Phys & Astron, Angstrom Lab, S-75120 Uppsala, Sweden.;Karlstad Univ, Dept Engn & Phys, S-65188 Karlstad, Sweden.
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- Marchiori, Cleber (author)
- Karlstads universitet,Institutionen för ingenjörsvetenskap och fysik (from 2013),Karlstad Univ, Dept Engn & Phys, S-65188 Karlstad, Sweden.
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- Barreto, R. C. (author)
- Federal University of Technology, BRA,Univ Tecnol Fed Parana, Ctr Sci & Technol Comp, Curitiba, PR, Brazil.
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Federal University of Technology, BRA Univ Tecnol Fed Parana, Grad Program Chem, Curitiba, PR, Brazil (creator_code:org_t)
- Elsevier, 2021
- 2021
- English.
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In: Computational and Theoretical Chemistry. - : Elsevier. - 2210-271X .- 2210-2728. ; 1197
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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https://urn.kb.se/re...
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Abstract
Subject headings
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- 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.
Subject headings
- 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)
Keyword
- City block distance
- Cross-correlogram
- Spectral similarity scale
- UV–vis spectroscopy
- Chemistry
- Kemi
Publication and Content Type
- ref (subject category)
- art (subject category)
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