High-level ab initio molecular orbital calculations are used to study the thermodynamics and electrochemistry relevant to the mechanism of atom transfer radical polymerization (ATRP). Homolytic bond dissociation energies (BDEs) and standard reduction potentials (SRPs) are reported for a series of alkyl halides (R-X; R = CH 2CN, CH(CH 3)CN, C(CH 3) 2CN, CH 2COOC 2H 5, CH(CH 3)COOCH 3, C(CH 3) 2C...

prepared, and their Ca2+ -antagonistic activity was evaluated. Among these compounds, the N-Me derivatives with m-OMe, p-F, p-Cl, 3,4-(OM4 and 3,5-(OMe)2 substituents on the A ring were found to show higher Ca2+ -antagonistic activity than verapamil . The effect of substituents on the A ring was examined quantitatively using physicochemical substituent parameters and regression analysis. The an...

A large set of more than 3 million molecules was processed to find all the organic substituents contained in the set and to identify the most common ones. During the analysis, 849 574 unique substituents were found. Extrapolated to the number of known organic molecules, this result suggests that about 3.1 million substituents are known. Based on these findings the size of virtual organic chemis...

"Film-through large perovskite grains formation via a combination of sequential thermal and solvent treatment" (2016). Organic–inorganic halide perovskites have recently attracted strong research interest for fabrication of high-performance, low-cost photovoltaic devices. Recently, we reported a highly reproducible procedure to fabricate high-performance organic–inor-ganic halide perovskite sol...

Two-dimensional (2D) layered hybrid organic-inorganic halide perovskite semiconductors form natural "multiple quantum wells" that have strong spin-orbit coupling due to the heavy elements in their building blocks. This may lead to "Rashba splitting" close to the extrema in the electron bands. We have used a plethora of ultrafast transient, nonlinear optical spectroscopies and theoretical calcul...

The unique optoelectronic properties of lead halide perovskites have triggered a new wave of excitement in materials chemistry during the past five years. Electrochemistry, spectroelectrochemistry, and photoelectrochemistry could be viable tools both for analyzing the optoelectronic features of these materials and for assembling them into hybrid architectures (e.g., solar cells). At the same ti...

Organometal halide perovskites have recently attracted tremendous attention due to their potential for photovoltaic applications, and they are also considered as promising materials in light emitting and lasing devices. In this work, we investigated in detail the cryogenic steady state photoluminescence properties of a prototypical hybrid perovskite CH3NH3PbI3-xClx. The evolution of the charact...

The living cationic ring-opening polymerization of 2-oxazolines with fluorinated aromatic substituents was found to be strongly accelerated by o-fluoro substituents.