Theoretical determination of two-photon absorption in biologically relevant pterin derivatives

Thomas Malcomson, Martin J. Paterson

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Abstract

Given the prevalence of fluorescence spectroscopy in biological systems, and the prevalence of pterin derivatives throughout biological systems, presented here is an assessment of the two-photon absorption spectroscopy as it applies to a range of the most commonly studied pterin derivatives. QR-CAMB3LYP//ccpVTZ calculations suggest that the use of two-photon spectroscopic methods would enable a more capable differentiation between closely related derivatives in comparison to the one-photon spectra, which show minimal qualitative deviation. Study of short tail derivatives shows that, in most cases, two-photon accessible states solely involve the π* LUMO as the particle orbital, with biopterin, neopterin, and 6-(hydroxymethyl)pterin presenting exceptional potential for targetting. Investigation of derivatives in which the tail contains an aromatic ring resulted in the observation of a series of two-photon accessible states involving charge transfer from the tail to the pterin moiety, the cross sections of which are highly dependent on the adoption of a planar geometry. The observation of these states presents a novel method for tracking the substitution of biologically important molecules such as folic acid and 5-methenyltetrahydrofolylpolyglutamate.

Original languageEnglish
Pages (from-to)1538-1547
Number of pages10
JournalPhotochemical and Photobiological Sciences
Volume19
Issue number11
Early online date24 Sep 2020
DOIs
Publication statusPublished - 1 Nov 2020

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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