A number of fluorescent dyes based on BODIPY (4,4'-difluoro-4-bora-3a,4a-diaza-s-indacene) have been studied theoretically. This paper presents the results of calculations of these BODIPY dyes in their ground and excited states, performed using DFT and TD-DFT methods, respectively. The influences of N,N-dimethylaminobenzyl, ortho-fluorophenol, and methyl substituents as well as the solvent pola...

Abstract Thermolysis of thiirane oxide leads to production highly reactive sulfur monoxide. The liberated SO can in turn be trapped with a diene scavenger forming dihydrothiophene oxide. Since the intermediate diatomic possesses triplet ground state, transfer proceed on two spin‐state surfaces. Here, we study competition between singlet concerted and stepwise diradical mechanisms utilizing M06‐...

Abstract In this paper we investigated the calculation of anodic limit two anions ionic liquids, largely used as electrolyte lithium batteries. Starting from a model based on calculations performed single ions at MP2 level theory, showed that matching between and experiments decreases while using more expanded basis set with respect to 6-31G**, possibly because destabilization neutral species w...

Hydrogen atom transfer is one important reaction in biological system, industry, and atmosphere. The preluded by hydrogen bond dissociation. To gain a comprehensive understanding on the reaction, it necessary to investigate how current computational methods model As starting point, we utilized density functional theory-based calculations identify effect of dispersion long-range corrections O—H ...

A systematic study of techniques for treating noncovalent interactions within the computationally efficient density functional theory (DFT) framework is presented through comparison to benchmark-quality evaluations of binding strength compiled for molecular complexes of diverse size and nature. In particular, the efficacy of functionals deliberately crafted to encompass long-range forces, a pos...

Abstract This communication gives an overview of the relationships between four reactions that although related were not always perceived as such: S N 2, Walden, Finkelstein, and Menshutkin. Binary interactions (S 2 & Menshutkin, Walden Menshutkin Finkelstein) reported. Carbon, silicon, nitrogen, phosphorus central atoms fluorides, chlorides, bromides, iodides lateral considered. Theoretica...

Four air-bubbled polyurethane (PU) foams with different polyol:PMDI wt.% are produced, respectively. The chemical reaction mechanisms of and bubble formation proposed by performing standard Gibbs free energy calculations using the DFT M06-2X/6-31+G(d,p) method. local minima, transition states, intermediates in detected. It is concluded that both reactions exothermic. Then, raw images produced P...

Arsenic is an environmentally ubiquitous health hazard due to its toxicity combined with natural abundance and heavy industrial applications. Due role in cardiovascular disease, neurotoxicity, various cancers, it important understand environmental fate of arsenic-containing compounds take steps towards remediation. Sodium arsenite (NaAsO2) one such compound that has been used worldwide as herbi...