The correlation between coefficients from Dimroth equations and descriptors of global electron density transfer was explored based on the data available in the recent literature. We established that the obtained results should be very usable for the interpretation of the organic reactivity and molecular mechanisms.

The nitrovinyl moiety is surely one of the most reactive fragments in organic chemistry, continuously employed to explore original pathways and reach new targets. One of the most important classes of chemicals containing this fragment are nitro-functionalised analogues of 1,3-butadiene. In this paper a comprehensive review study of these compounds is performed. The manuscript includes an analysis of physicochemical properties, spectral characteristic, synthesis, biological activity, and possible transformations of nitro substituted analogues of 1,3-butadiene. The analysis was divided into several parts, depending on the number of nitro groups included in the structure of a 1,3-butadiene analogue. In addition, the work includes information about hazards and safety principles when working with nitro compounds. Based on the analysis of the literature, it can be concluded that nitro-functionalised analogues of 1,3-butadiene exhibit diversified profile of properties, and an outstanding potential as valuable reagents in organic synthesis useful to obtain heterocycles that can be applied in medicine.

The regioselectivity of the [3+2] cycloaddition reactions between trans-β-nitrostyrene and C,N-diarylnitryle imine analogues as three atom components (TACs) has been studied with the use of Conceptual Density Functional Theory in the framework of Molecular Electron density Theory. Global and local reactivity indices were determined. Presented quantum-chemical computations showed that, for the reaction of nitroalkene with diphenylnitryle imine, the most favourable reaction path is determined by the nucleophilic attack of C3 carbon atom of TAC on an electrophilic C_α carbon atom of nitroalkene. Therefore, the creation of 1,3,4-triphenyl-5-nitro-Δ²-pyrazoline, according to channel B, is more probable. Similarly, to presented conclusion, for reactions of nitroalkene with nitryle imines containing ED group at para position of the phenyl ring also the most favourable reaction paths run through channel B leading to 1,3,4-triphenyl-5-nitro-Δ²-pyrazolines. In turn, reactions of nitroalkene with nitryle imines containing EW group at para position of the phenyl ring have the opposite preference and the most favourable reaction paths is channel A leading to 1,3,5-triphenyl-4-nitro-Δ²-pyrazolines.