Quantum chemical investigation and molecular design of coumarin-based heavy-metal-free photosensitizers for one- and two-photon excited fluorescence imaging and photodynamic therapy
Thanh Chung Pham, Dung Ngoc Tran, Van Trang Nguyen, Van Thong Pham, Dai Lam Tran, Songyi Lee
TL;DR
This paper explores the design of coumarin-based photosensitizers without heavy metals for use in fluorescence imaging and photodynamic therapy.
Contribution
The study provides design principles for optimizing coumarin-based photosensitizers using quantum chemical methods.
Findings
C1, C2, and C6 show moderate fluorescence and triplet yield, suitable for dual imaging and therapy.
C3 achieves nearly unit triplet yield due to sulfur-enhanced ISC.
C5 and C7 exhibit the highest emission efficiency by suppressing TICT and ISC.
Abstract
The rational design of heavy-metal-free photosensitizers (PSs) is essential for advancing fluorescence (FL) imaging and photodynamic therapy (PDT). In this work, we present a systematic quantum-chemical investigation of eight coumarin-based derivatives (C1–C8) to elucidate how molecular structure controls excited-state dynamics. Time-dependent density functional theory (TD-DFT), combined with Fermi's Golden Rule, was applied to compute FL emission, internal conversion (IC), and intersystem crossing (ISC) rate constants, enabling quantitative prediction of FL and triplet quantum yields. The results show that C1, C2 and C6 undergo reduced fluorescence due to partial population of the dark 1TICT state, but maintains both moderate fluorescence and appreciable triplet yield, supporting dual applications in imaging and PDT. The heavy-atom derivative C3 achieves nearly unit triplet quantum…
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Taxonomy
TopicsNanoplatforms for cancer theranostics · Photodynamic Therapy Research Studies · Luminescence and Fluorescent Materials