ArticleInternational journal of molecular sciences2026
Quantum Chemical Tailoring of Donor-Acceptor Organic Nanomedicines for Nonlinear Optical Performance and Theragnostic Applications: Molecular Descriptors, In Silico, and Ab Initio Investigations.
Article in International journal of molecular sciences, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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7 authors.
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Abstract
Nonlinear optical (NLO) active chromophores and their applications in photothermal therapy (PTT) demonstrate great potential in modern theragnostics, owing to their efficient light-matter interactions. A recognized D-π-A chromophore, FTC-3f, which is reported to exhibit a high photothermal conversion efficiency (~51.11%), was structurally modified with various spacers and acceptors to elucidate enhanced PTT and NLO behavior through DFT and TD-DFT simulations. Molecular geometries were optimized at the B3LYP/6-31G (d, p) level. Their electronic properties, charge separation, and efficient transition pathways were analyzed using frontier molecular orbitals (FMOs), density of states (DOS), UV-visible spectroscopy, photon-induced electron transfer (PET), and transition density matrix (TDM) analysis. Among all the derivatives, D4 exhibited the smallest HOMO-LUMO energy gap (1.701 eV). The highest first-order hyperpolarizability (β) values are found for D4 (1.50 × 10
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