4.4 Article

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

Journal

PHOTOCHEMICAL & PHOTOBIOLOGICAL SCIENCES
Volume 19, Issue 11, Pages 1538-1547

Publisher

SPRINGERNATURE
DOI: 10.1039/d0pp00255k

Keywords

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Funding

  1. EPSRC [EP/P001459/1, EP/T021675]
  2. EPSRC [EP/T021675/1, EP/P001459/1] Funding Source: UKRI

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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 pi* 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.

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