Analyzing experimental UV-vis spectra of conjugated molecules in solution: Pekarian function fit

Nina Larina; Vladimir Khodorkovsky

doi:10.1039/d4nj05537c

Analyzing experimental UV-vis spectra of conjugated molecules in solution: Pekarian function fit

Nina Larina, Vladimir Khodorkovsky

Research output: Contribution to journal › Article › peer-review

Abstract

We present a modified version of the Pekarian function (PF) suitable for fitting of UV-vis absorption and fluorescence spectra. This function can be applied to fit organic conjugated compound spectra in solution with high accuracy and reproducibility, via optimization of five parameters that define the band shape for both vibronically resolved and unresolved bands. Three examples of spectra involving overlapping bands and requiring one to three PFs are presented in detail. Fitting of spectra can be performed using commercial PeakFit or Origin software (with user-defined functions provided) or through a homemade PekarFit Python script.

Original language	English
Pages (from-to)	3937-3945
Number of pages	9
Journal	New Journal of Chemistry
Volume	49
Issue number	10
DOIs	https://doi.org/10.1039/d4nj05537c
State	Published - 3 Feb 2025
Externally published	Yes

ASJC Scopus subject areas

Catalysis
General Chemistry
Materials Chemistry

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10.1039/d4nj05537c

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abstract = "We present a modified version of the Pekarian function (PF) suitable for fitting of UV-vis absorption and fluorescence spectra. This function can be applied to fit organic conjugated compound spectra in solution with high accuracy and reproducibility, via optimization of five parameters that define the band shape for both vibronically resolved and unresolved bands. Three examples of spectra involving overlapping bands and requiring one to three PFs are presented in detail. Fitting of spectra can be performed using commercial PeakFit or Origin software (with user-defined functions provided) or through a homemade PekarFit Python script.",

author = "Nina Larina and Vladimir Khodorkovsky",

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AU - Khodorkovsky, Vladimir

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N2 - We present a modified version of the Pekarian function (PF) suitable for fitting of UV-vis absorption and fluorescence spectra. This function can be applied to fit organic conjugated compound spectra in solution with high accuracy and reproducibility, via optimization of five parameters that define the band shape for both vibronically resolved and unresolved bands. Three examples of spectra involving overlapping bands and requiring one to three PFs are presented in detail. Fitting of spectra can be performed using commercial PeakFit or Origin software (with user-defined functions provided) or through a homemade PekarFit Python script.

AB - We present a modified version of the Pekarian function (PF) suitable for fitting of UV-vis absorption and fluorescence spectra. This function can be applied to fit organic conjugated compound spectra in solution with high accuracy and reproducibility, via optimization of five parameters that define the band shape for both vibronically resolved and unresolved bands. Three examples of spectra involving overlapping bands and requiring one to three PFs are presented in detail. Fitting of spectra can be performed using commercial PeakFit or Origin software (with user-defined functions provided) or through a homemade PekarFit Python script.

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U2 - 10.1039/d4nj05537c

DO - 10.1039/d4nj05537c

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Analyzing experimental UV-vis spectra of conjugated molecules in solution: Pekarian function fit

Abstract

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