Home > Research > Publications & Outputs > Theoretical determination of two-photon absorpt...

Links

Text available via DOI:

View graph of relations

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

Research output: Contribution to Journal/MagazineJournal articlepeer-review

Published

Standard

Theoretical determination of two-photon absorption in biologically relevant pterin derivatives. / Malcomson, Thomas; Paterson, Martin J.
In: Photochemical and Photobiological Sciences, Vol. 19, No. 11, 01.11.2020, p. 1538-1547.

Research output: Contribution to Journal/MagazineJournal articlepeer-review

Harvard

Malcomson, T & Paterson, MJ 2020, 'Theoretical determination of two-photon absorption in biologically relevant pterin derivatives', Photochemical and Photobiological Sciences, vol. 19, no. 11, pp. 1538-1547. https://doi.org/10.1039/d0pp00255k

APA

Vancouver

Malcomson T, Paterson MJ. Theoretical determination of two-photon absorption in biologically relevant pterin derivatives. Photochemical and Photobiological Sciences. 2020 Nov 1;19(11):1538-1547. Epub 2020 Sept 24. doi: 10.1039/d0pp00255k

Author

Malcomson, Thomas ; Paterson, Martin J. / Theoretical determination of two-photon absorption in biologically relevant pterin derivatives. In: Photochemical and Photobiological Sciences. 2020 ; Vol. 19, No. 11. pp. 1538-1547.

Bibtex

@article{4319c7d4658e4508a2269c333a098f2f,
title = "Theoretical determination of two-photon absorption in biologically relevant pterin derivatives",
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.",
author = "Thomas Malcomson and Paterson, {Martin J.}",
year = "2020",
month = nov,
day = "1",
doi = "10.1039/d0pp00255k",
language = "English",
volume = "19",
pages = "1538--1547",
journal = "Photochemical and Photobiological Sciences",
issn = "1474-905X",
publisher = "Royal Society of Chemistry",
number = "11",

}

RIS

TY - JOUR

T1 - Theoretical determination of two-photon absorption in biologically relevant pterin derivatives

AU - Malcomson, Thomas

AU - Paterson, Martin J.

PY - 2020/11/1

Y1 - 2020/11/1

N2 - 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.

AB - 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.

U2 - 10.1039/d0pp00255k

DO - 10.1039/d0pp00255k

M3 - Journal article

C2 - 33029609

VL - 19

SP - 1538

EP - 1547

JO - Photochemical and Photobiological Sciences

JF - Photochemical and Photobiological Sciences

SN - 1474-905X

IS - 11

ER -