In this study, a new polyaniline (PANI) derivative, poly[2-(cyclohex-2-en-1-yl)aniline], was synthesized for the first time. It was shown by varying the synthetic parameters that the highest polymer yield was obtained...

Intramolecular acid-catalyzed cyclization was suggested for the first time for a polyaniline derivative, namely, poly­[2-(2-chloro-1-methylbut-2-en-1-yl)­aniline] (PClPA), to give hitherto unknown poly­(2-ethyl-3-methylindole) (2E3MPIn) in a high yield (81%). This is the first example of synthesizing a polymer of the indole series with 1,5-addition of monomeric units that are incorporated into the polymer structure. The physicochemical properties of the new polymer were studied. Its structure was confirmed by spectral methods and quantum-chemical calculations. The 2E3MPIn polymer showed good thermal stability compared to the starting PClPA polymer. A study of the photoluminescence of polymers showed that the emission spectrum of 2E3MPIn demonstrated a bathochromic shift (16 nm) and a considerable increase in the luminescence intensity in comparison to PClPA. The 2E3MPIn sample was found to possess photoconductivity. Irradiation of the polymer film increases the electrical conductivity by a factor of 2. The electrochemical properties obtained from the UV–vis spectrum and cyclic voltammograms suggest that 2E3MPIn has good electroactivity. A sample of 2E3MIn demonstrates a fine porous structure resembling a “sponge”. In addition, the PClPA and 2E3MPIn samples synthesized were used as sensitive materials in resistive moisture sensors. The 2E3MPIn polymer demonstrated a higher response than PClPA to changes in the environment humidity. The observed changes in the physicochemical properties of 2E3MPIn compared to PClPA confirm that the polyheterocyclization reaction occurs successfully and can be considered as an efficient way for synthesizing new functional polymers of the indole series.

In the past two decades, quantum chemistry has become an indispensable tool for the reliable interpretation of experimental measurements of a wide range of molecular properties of fullerene and its derivatives. Among the modern quantum-chemical methods of analysis, preference is given to the density functional theory. This review describes the computational studies that demonstrate rather comprehensively the prospects of quantum-chemical calculations in many fields of the chemistry of fullerene and its derivatives, such as geometric parameters, stability of structures, molecular spectroscopic properties, electronic structures, the nature of bonds, thermochemistry, and simulation of the kinetics and mechanism of processes. The review focuses on the most typical cycloaddition reactions such as Diels-Alder, Prato and Bingel-Hirsch reactions.The general trends of scientific studies in this area are also discussed and a wide range of references is provided where the readers can find technical details of computational approaches that may be of interest for them.