Chalcogen bonding interactions have attracted significant attention in a broad chemistry community, with a particular focus on their ability to stabilise the key transition states in various organic synthetic routes. In this work, we demonstrate that they can also be harnessed in selective photoredox reactions, which cannot be otherwise achieved with alternative approaches to photoreduction. […]
Research is underway to find organic dyes with high photoluminescence quantum yield (QY) and having compatibility with liquid crystals (LCs) that would be suitable for application in LC systems such as light sources, light converters and sensors. An attempt was made to obtain a highly efficient photoluminescent compound in a class of diketofurofuran (DFF) dyes. […]
In our recent paper that hit the cover of Journal of Computational Chemistry, a general method for effective one‐electron potentials (EOPs) based elimination of electron repulsion integrals is presented, that is tuned toward the fragment‐based calculation methodologies such as the second generation of the effective fragment potentials (EFP2) method. The EOP technique is applied to […]
I invite you to listen to the podcast of RDC radio broadcast “From another planet” hosted by Dr. Łukasz Badowski, in which we talked about the conclusions of our article on the possible common origins of RNA and DNA, which was recently published by Nature in collaboration with Rafał Szabla and Mikołaj Janicki and the […]
Dark nπ* states were shown to have substantial contribution to the destructive photochemistry of pyrimidine nucleobases. Based on quantum-chemical calculations, we demonstrate that the characteristic hydrogen bonding pattern of the GC base pair could facilitate the formation of a wobble excited-state charge-transfer complex. This entails a barrierless electron-driven proton transfer (EDPT) process which enables damageless […]
We describe a long-sought route through ribose aminooxazoline to the pyrimidine β-ribonucleosides and their phosphate derivatives that involves an extraordinarily efficient photoanomerization of α-2-thioribocytidine. In addition to the canonical nucleosides, our synthesis accesses β-2-thioribouridine, a modified nucleoside found in transfer RNA that enables both faster and more-accurate nucleic acid template-copying chemistry. Source: J. Xu, M. […]
We propose a new approach for estimating the electrostatic part of the excitation energy transfer (EET) coupling between electronically excited chromophores based on the transition density-derived cumulative atomic multipole moments (TrCAMM). Our preliminary calculations show that the TrCAMM approach is capable of reproducing the exact Coulombic EET couplings accurately and efficiently and is superior to […]