Optoelectronic Properties and Fluorescence Lifetime Imaging Application of Donor-Acceptor Dyads Derived From 2,6-DicarboxyBODIPY.

Donor-acceptor BODIPY dyads, functionalized at the 2 and 6 positions with benzyl ester (BDP-DE) or carboxylic acid (BDP-DA) groups, were synthesized and characterized for their optoelectronic properties. The introduction of carbonyl groups increased the reduction potential of the BODIPY core by 0.15-0.

Enhancing Hybrid Photovoltaic-Thermal System Efficiency with Boron Dipyrromethene Dyes.

A library of boron dipyrromethene (BODIPY) compounds was studied to assess their efficacy as components of a working liquid in hybrid photovoltaic-thermal (PVT) systems. Two series of BODIPY dyes were investigated: series I included alkylBODIPYs with varying substitution patterns, while series II included 1,3,5,7-tetramethyl-substituted BODIPYs featuring electron-rich aromatic groups in the position, such as naphthalene, anthracene, and carbazole. Series II dyes were designed to exhibit luminescence downshifting due to enhanced UV absorption (300-400 nm) and excited-state energy transfer, leading to visible-region fluorescence under UV excitation.

Predicting fluorescence to singlet oxygen generation quantum yield ratio for BODIPY dyes using QSPR and machine learning.

Functional dyes that are capable of both bright fluorescence and efficient singlet oxygen generation are crucial for theranostic techniques, which integrate fluorescence imaging and photodynamic therapy (PDT). The development of new functional dyes for theranostics is often costly and time-consuming due to laborious synthesis and post-synthetic screening of large libraries of compounds. In this work, we describe machine learning methods suitable for simultaneous prediction of fluorescence and photosensitizing ability of heavy-atom-free boron dipyrromethene (BODIPY) compounds.

Generation of LEPR Knockout Rabbits with CRISPR/CAS9 System.

The LEPR gene encodes a leptin hormone receptor, and its mutations are associated with morbid obesity, dysregulation of lipid metabolism, and fertility defects in humans. Spontaneous Lepr mutations have been described in rodents, and Lepr knockout animals have been generated, in particular, using the CRISPR/Cas9 system. Lipid metabolism in rodents significantly differs from that in humans or rabbits, and rabbits are therefore considered as the most relevant model of morbid obesity and lipid metabolism dysregulation in humans.

Calculation of electric field gradients with the exact two-component (X2C) quasi-relativistic method and its local approximations.

When calculating electric field gradients (EFGs), relativistic and electron correlation effects are crucial for obtaining accurate results, and the commonly used density functional methods produce unsatisfactory results, especially for heavy elements and/or strongly correlated systems. In this work, a stand-alone program is presented, which enables calculation of EFGs from the molecular orbitals supplied by an external high accuracy quantum chemical calculation and includes relativistic effects through the exact two-component (X2C) formalism and efficient local approximations to it. Application to BiN and BiP molecules shows that a high precision can be achieved in the calculation of nuclear quadrupole coupling constants of Bi by combining advanced methods with the X2C approach.