Issue 48, 2021

Mechanistic photophysics and photochemistry of unnatural bases and sunscreen molecules: insights from electronic structure calculations

Abstract

Photophysics and photochemistry are basic subjects in the study of light-matter interactions and are ubiquitous in diverse fields such as biology, energy, materials, and environment. A full understanding of mechanistic photophysics and photochemistry underpins many recent advances and applications. This contribution first provides a short discussion on the theoretical calculation methods we have used in relevant studies, then we introduce our latest progress on the mechanistic photophysics and photochemistry of two classes of molecular systems, namely unnatural bases and sunscreens. For unnatural bases, we disclose the intrinsic driving forces for the ultrafast population to reactive triplet states, impacts of the position and degree of chalcogen substitutions, and the effects of complex environments. For sunscreen molecules, we reveal the photoprotection mechanisms that dissipate excess photon energy to the surroundings by ultrafast internal conversion to the ground state. Finally, relevant theoretical challenges and outlooks are discussed.

Graphical abstract: Mechanistic photophysics and photochemistry of unnatural bases and sunscreen molecules: insights from electronic structure calculations

Article information

Article type
Perspective
Submitted
31 Aug. 2021
Accepted
16 Nov. 2021
First published
16 Nov. 2021

Phys. Chem. Chem. Phys., 2021,23, 27124-27149

Mechanistic photophysics and photochemistry of unnatural bases and sunscreen molecules: insights from electronic structure calculations

B. Xie, X. Tang, X. Liu, X. Chang and G. Cui, Phys. Chem. Chem. Phys., 2021, 23, 27124 DOI: 10.1039/D1CP03994F

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