Theoretical insight into a series of cyclometalated platinum(II) complexes with the substituted 2-phenylimidazole ligand

<p>The photophysical properties of a series of platinum(II) complexes have been theoretically investigated. The effect of the electron-withdrawing and electron-donating substituents on charge injection, transport, absorption and phosphorescent properties has been studied. For complexes <b>1</b>–<b>5</b>, the phosphorescence at 474, 453, 451, 524 and 461 nm are assigned to ³MLCT(triplet metal-to-ligand charge transfer)/³ILCT(triplet intraligand charge transfer). In addition, ionization potential (IP), electron affinities (EA) and reorganization energy have also been analyzed to evaluate the charge transfer and balance properties between hole and electron. The calculated results show the complex <b>2</b> possibly possesses the largest radiative decay rate value among these studied complexes.</p

DFT/TDDFT investigation on the photophysical properties of a series of phosphorescent cyclometalated complexes based on the benchmark complex FIrpic

<p>The photophysical properties of four Ir(III) complexes have been investigated by means of the density functional theory/time-dependent density functional theory (DFT/TDDFT). The effect of the electron-withdrawing and electron-donating substituents on charge injection, transport, absorption and phosphorescent properties has been studied. The theoretical calculation shows that the lowest-lying singlet absorptions for complexes <b>1</b>–<b>4</b> are located at 387, 385, 418 and 386 nm, respectively. For <b>1</b>–<b>4</b>, the phosphorescence at 465, 485, 494 and 478 nm is mainly attributed to the LUMO → HOMO and LUMO → HOMO-1 transition configurations characteristics. In addition, ionisation potential (IP), electron affinities (EAs) and reorganisation energy have been investigated to evaluate the charge transfer and balance properties between hole and electron. The balance of the reorganisation energies for complex <b>3</b> is better than others. The difference between hole transport and electron transport for complex <b>3</b> is the smallest among these complexes, which is beneficial to achieve the hole and electron transfer balance in emitting layer.</p

Multifunctional Nanoplatform Based on Black Phosphorus Quantum Dots for Bioimaging and Photodynamic/Photothermal Synergistic Cancer Therapy

A multifunctional nanoplatform based on black phosphorus quantum dots (BPQDs) was developed for cancer bioimaging and combined photothermal therapy (PTT) and photodynamic therapy (PDT). BPQDs were functionalized with PEG chains to achieve improved biocompatibility and physiological stability. The as-prepared nanoparticles exhibite prominent near-infrared (NIR) photothermal and red-light-triggered photodynamic properties. The combined therapeutic application of PEGylated BPQDs were then performed in vitro and in vivo. The results demonstrate that the combined phototherapy significantly promote the therapeutic efficacy of cancer treatment in comparison with PTT or PDT alone. BPQDs could also serve as the loading platform for fluorescent molecules, allowing reliable imaging of cancer cells. In addition, the low cytotoxicity and negligible side effects to main organs were observed in toxicity experiments. The theranostic characteristics of PEGylated BPQDs provide an uplifting potential for the future clinical applications