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

Malcomson, Thomas and Paterson, Martin J. (2020) Theoretical determination of two-photon absorption in biologically relevant pterin derivatives. Photochemical and Photobiological Sciences, 19 (11). pp. 1538-1547. ISSN 1474-905X

Full text not available from this repository.


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.

Item Type:
Journal Article
Journal or Publication Title:
Photochemical and Photobiological Sciences
Uncontrolled Keywords:
?? physical and theoretical chemistry ??
ID Code:
Deposited By:
Deposited On:
16 Oct 2020 10:30
Last Modified:
16 May 2024 02:33