Is this how bromine spiropyran salt is converted to merocyanine under UV irradiation? A look through the prism of quantum chemical calculations.

The stability of merocyanine forms formed under UV irradiation of a solution of a spiropyran salt, in which an organic part acts as a cation and a compact bromide ion as an anion, their photophysical properties, and the formation mechanism are studied in this work using time-dependent density functional theory. Theoretical calculations show that TTC and CTT are the most stable open forms (the difference in stability energies is 10.5 and 12.

Distributed Polarizability Model for Covalently Bonded Fullerene Nanoaggregates: Origins of Polarizability Exaltation.

Polarizability exaltation is typical for (C) nanostructures. It relates to the ratio between the mean polarizabilities of (C) and C: the first one is higher than the -fold mean polarizability of the original fullerene. This phenomenon is used in the design of novel fullerene compounds and the understanding of its properties but still has no chemical rationalization.

Information Entropy in Chemistry: An Overview.

Basic applications of the information entropy concept to chemical objects are reviewed. These applications deal with quantifying chemical and electronic structures of molecules, signal processing, structural studies on crystals, and molecular ensembles. Recent advances in the mentioned areas make information entropy a central concept in interdisciplinary studies on digitalizing chemical reactions, chemico-information synthesis, crystal engineering, as well as digitally rethinking basic notions of structural chemistry in terms of informatics.

Sonochemical synthesis of novel C fullerene 1,4-oxathiane derivative through the intermediate fullerene radical anion.

We have discovered a selective and efficient method for the synthesis of previously unknown 1,9-(1',4'-oxathiano)-1,9-dihydro-(C-I)[5,6]fullerene, a compound with the direct attachment of the sulfur atom to the fullerene core. The method is based on the reaction of C with 1,2-hydroxythiols in the presence of inorganic bases in air under ultrasonication. The significance of ultrasound has been exemplified with the comparative conventional methods.

First α-deuterium nitroxides; synthesis and EPR study.

Herein is reported the first preparation of stable α-deuterium nitroxides of the IAPNO family. The confirmation and characteristics of the α-deuterium nitroxides and their α-hydrogen analogues are compared and analyzed. Such α-deuterium nitroxides may find use in biology, medicine and physical chemistry.

Comment on "Fullerene-based materials for solar cell applications: design of novel acceptors for efficient polymer solar cells--a DFT study" by A. Mohajeri and A. Omidvar, Phys. Chem. Chem. Phys., 2015, 17, 22367.

Though a linear correlation has been recently reported between mean polarizabilities of the fullerene derivatives and open-circuit voltages of organic solar cells based on them, we demonstrate that there is no general dependence between these two values and some related quantities (anisotropy of polarizability and LUMO levels).

Counting the Isomers and Estimation of Anisotropy of Polarizability of the Selected C60 and C70 Bisadducts Promising for Organic Solar Cells.

Currently, bisadducts of C60 and C70 fullerenes are widely studied as electron-acceptor materials for organic solar cells. These compounds are usually used as mixtures of the positional isomers. However, as recently shown, the separate use of the purified isomers with lowest anisotropies of polarizability may enhance solar cell output parameters.

Information Entropy of Fullerenes.

The reasons for the formation of the highly symmetric C60 molecule under nonequilibrium conditions are widely discussed as it dominates over numerous similar fullerene structures. In such conditions, evolution of structure rather than energy defines the processes. We have first studied the diversity of fullerenes in terms of information entropy.

Polarizability of fullerene [2+2]-dimers: a DFT study.

Currently, the exaltation of polarizability of (C60)2 dimers has been predicted with DFT-methods (D. Sh. Sabirov, RSC Adv.

Density functional theory study on the decay of fullerenyl radicals RC60•, ROC60•, and ROOC60• (R = tert-butyl and cumyl) and polarizability of the formed fullerene dimers.

Currently, there are no comparative studies on the possible routes of decay of fullerenyl radicals. Such information is required for development of new synthetic approaches to the fullerene derivatives, obtained via radical reactions, and understanding mechanisms of oxidative destruction of fullerene-containing materials. In the present work, we have performed a theoretical study on the possible reactions of the selected fullerenyl radicals, generated in the well-known experimental systems.