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

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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.

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

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Article information


Submitted
31 Jul 2020
Accepted
23 Sep 2020
First published
24 Sep 2020

This article is Open Access

Photochem. Photobiol. Sci., 2020, Advance Article
Article type
Paper

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

T. Malcomson and M. J. Paterson, Photochem. Photobiol. Sci., 2020, Advance Article , DOI: 10.1039/D0PP00255K

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