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Principles Of Fluorescence Spectroscopy

: The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio. Harmonic force fields are obtained using Density Functional Theory (DFT), MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set. DFT calculations use the Local Spin Density Approximation (LSDA), BLYP, and Becke3LYP (B3LYP) density functionals. Mid-IR spectra predicted using LSDA, BLYP, and B3LYP force fields are of significantly different quality, the B3LYP force field yielding spectra in clearly superior, and overall excellent, agreement with experiment. The MP2 force field yields spectra in slightly worse agreement with experiment than the B3LYP force field. The SCF force field yields spectra in poor agreement with experiment.The basis set dependence of B3LYP force fields is also explored: the 6-31G* and TZ2P basis sets give very similar results while the 3-21G basis set yields spectra in substantially worse agreements with experiment. jg

Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields

Non-fullerene acceptors (NFAs) are far more emissive than their fullerene-based counterparts. Here, we study the spectral properties of photocurrent generation and recombination of the blend of the...

Excitons Dominate the Emission from PM6:Y6 Solar Cells, but This Does Not Help the Open-Circuit Voltage of the Device

Introducing Low-Cost Pyrazine Unit into Terpolymer Enables High-Performance Polymer Solar Cells with Efficiency of 18.23%

Photocatalyzed and photosensitized chemical processes have seen growing interest recently and have become among the most active areas of chemical research, notably due to their applications in fields such as medicine, chemical synthesis, material science or environmental chemistry. Among all homogeneous catalytic systems reported to date, photoactive copper(I) complexes have been shown to be especially attractive, not only as alternative to noble metal complexes, and have been extensively studied and utilized recently. They are at the core of this review article which is divided into two main sections. The first one focuses on an exhaustive and comprehensive overview of the structural, photophysical and electrochemical properties of mononuclear copper(I) complexes, typical examples highlighting the most critical structural parameters and their impact on the properties being presented to enlighten future design of photoactive copper(I) complexes. The second section is devoted to their main areas of application (photoredox catalysis of organic reactions and polymerization, hydrogen production, photoreduction of carbon dioxide and dye-sensitized solar cells), illustrating their progression from early systems to the current state-of-the-art and showcasing how some limitations of photoactive copper(I) complexes can be overcome with their high versatility.

Photoactive Copper Complexes: Properties and Applications.

Y6 is a new type of non-fullerene acceptor, which has led to power conversion efficiencies of single-junction polymer solar cells over 17% when combined with a careful choice of polymeric donors. However, the excited state characteristics of Y6, which is closely correlated with its opto-electronic applications, are not clear yet. In this work, we studied the excited state properties of the Y6 solution and Y6 film, by using steady-state and time-resolved spectroscopies as well as time-dependent density functional theory (TD-DFT) calculations. UV-Vis absorption and fluorescence simulation, natural transition orbitals (NTOs) and hole-electron distribution analysis of Y6 solution were performed for understanding the excitation properties of Y6 by using TD-DFT calculations. The lifetimes of the lowest singlet excited state in Y6 solution and film were estimated to be 0.98 and 0.8 ns, respectively. Combining the exciton lifetime and photoluminescence (PL) quantum yield, the intrinsic radiative decay lifetimes of Y6 in the solution and film were estimated, which were 1.3 and 10.5 ns for the Y6 solution and film, respectively. Long exciton lifetime (~0.8 ns) and intrinsic radiative decay lifetime (~10.5 ns) of Y6 film enable Y6 to be a good acceptor material for the application of polymer solar cells.

An Insight into the Excitation States of Small Molecular Semiconductor Y6

Molecular dynamics (MD) simulation has been widely used in the field of biomedicine to study the conformational transition of proteins caused by mutation or ligand binding/unbinding. It provides some perspectives those are difficult to find in traditional biochemical or pathological experiments, for example, detailed effects of mutations on protein structure and protein–protein/ligand interaction at the atomic level. In this review, a broad overview on conformation changes and drug discovery by MD simulation is given. We first discuss the preparation of protein structure for MD simulation, which is a key step that determines the accuracy of the simulation. Then, we summarize the applications of commonly used force fields and MD simulations in scientific research. Finally, enhanced sampling methods and common applications of these methods are introduced. In brief, MD simulation is a powerful tool and it can be used to guide experimental study. The combination of MD simulation and experimental techniques is an a priori means to solve the biomedical problems and give a deep understanding on the relationship between protein structure and function.

Application of molecular dynamics simulation in biomedicine

As a classical polymer acceptor material, N2200 has received extensive attention and research in the field of polymer solar cells (PSCs). However, the intrinsic properties of ground- and excited-states in N2200, which are critical for the application of N2200 in PSCs, remain poorly understood. In this work, the ground- and excited-state properties of N2200 solution and film were studied by steady-state and time-resolved spectroscopies as well as time-dependent density functional theory (TD-DFT) calculations. The transition mechanism of absorption peaks of N2200 was evaluated through the natural transition orbitals (NTOs) and hole–electron population analysis by TD-DFT. Time-resolved photoluminescence (TRPL) study shows that the lifetimes of singlet excitons in N2200 chlorobenzene solution and film are ∼90 ps and ∼60 ps, respectively. Considering the absolute quantum yield of N2200 film, we deduce that the intrinsic lifetime of singlet exciton can be as long as ∼20 ns. By comparing the TRPL and transient absorption (TA) kinetics, we find that the decay of singlet excitons in N2200 solution is dominated by a fast non-radiative decay process, and the component induced by intersystem crossing is less than 5%. Besides that, the annihilation radius, annihilation rate and diffusion length of singlet excitons in N2200 film were evaluated as 3.6 nm, 2.5 × 10−9 cm3 s−1 and 4.5 nm, respectively. Our work provides comprehensive information on the excited states of N2200, which is helpful for the application of N2200 in all-PSCs.

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Ground- and excited-state characteristics in photovoltaic polymer N2200

Excited-state properties of Y-series small molecule semiconductors

Heteroleptic copper(I)–phosphine complexes have attracted considerable attention because of their diverse structures, and photophysical and catalytic properties. In this work, a series of heteroleptic diimine–diphosphine Cu(I) complexes (C1–C10) were synthesized quantitively using the designed bipyridine (L1–L4) and bidentate polyphosphine (L5–L8) as functional ligands. These mixed ligand–copper(I) complexes were fully characterized by 1H and 13C NMR spectroscopy, electrospray ionization mass spectrometry (ESI-MS) and elemental analysis. The detailed structures of complexes C1, C2, C5, C6, C9 and C10 were confirmed by single-crystal X-ray diffraction analysis. Moreover, these phosphine–Cu(I) complexes exhibited intense emissions either in the solid state or in solution under UV light excitation. The emissive complexes C1–C4 displayed highly sensitive luminescence sensing towards silver ions in a quenching fashion (turn-off). Furthermore, all the phosphine-protected copper(I) complexes exhibited high catalytic activity towards azide–alkyne cycloaddition (CuAAC) in water.

/pdf/correction-synthesis-of-heteroleptic-phosphine-copper-i-2b62zu7wcr.pdf

Geng Dong

Papers

An Insight into the Excitation States of Small Molecular Semiconductor Y6

Application of molecular dynamics simulation in biomedicine

Ground- and excited-state characteristics in photovoltaic polymer N2200

Excited-state properties of Y-series small molecule semiconductors

Correction: Synthesis of heteroleptic phosphine–copper(I) complexes: fluorescence sensing and catalytic properties