A molecular dynamics study on the diffusion and imprint ability of spectinomycin under different sizes of aniline oligomers

Molecularly imprinted polymers (MIP) are the polymers created by molecular imprinting techniques that leave cavities for the specific interactions with a template molecule, and have been applied in molecular selectivity tasks. In this study, the molecular dynamics (MD) simulation technique was used to demonstrate that aniline oligomer could be developed as a potential MIP for detection and separation of the spectinomycin drug molecule for gonorrhoea treatment. MD simulations were performed for the systems of a spectinomycin within aniline oligomers of different sizes. The mean square displacement (MSD) and the diffusivity calculated from MD simulations showed that the diffusion coefficient was significantly dropped when the length of aniline oligomer was greater than two. The diffusion coefficient of spectinomycin became the lowest within aniline trimers, corresponded to the highest atomic distribution of MIP around the template. Then, the specific cavity in MIP systems with and without spectinomycin were calculated to assess the stability of the cavity created by the template. The volume of a cavity created within the trimer system was closest to the spectinomycin volume, and therefore became the optimal oligomer size for further development of MIP.

Duplex vs. folding: tuning the self-assembly of synthetic recognition-encoded aniline oligomers

We present a strategy for characterising and preventing the undesired folding between adjacent units in duplex-forming synthetic hetero-oligomers.

The First Stages of Chemical and Electrochemical Aniline Oxidation—Spectroscopic Comparative Study

There are several types of aniline oligomers that can be formed in the early stages of aniline oxidation: linear oligomers with repeating units joined in para positions, and various branched and polycyclic oligomers, being the two most important groups. The fraction of these different oligomeric groups depends upon the reaction conditions of aniline oxidation. The aim of this study was to analyze the first products of the chemical and electrochemical oxidation of aniline at the (starting) pH 1 and 7, in order to specify the conditions of the formation of phenazine-like oligomers, and to test the theory that they have an important role in polyaniline film formation. We have confirmed that phenazine-like oligomers do not form at pH 1, neither in the chemical nor the electrochemical oxidation of aniline; however, they form in both chemical and electrochemical oxidation of aniline at pH 7. Phenazine-like oligomers are thus definitely not necessary intermediates for PANI film formation, not even in the chemical polymerization of aniline. Finally, the redox behavior of phenazine-like oligomers was demonstrated in a medium at pH 1.

Engineering crystalline quasi-two-dimensional polyaniline thin film with enhanced electrical and chemiresistive sensing performances

Engineering conducting polymer thin films with morphological homogeneity and long-range molecular ordering is intriguing to achieve high-performance organic electronics. Polyaniline (PANI) has attracted considerable interest due to its appealing electrical conductivity and diverse chemistry. However, the synthesis of large-area PANI thin film and the control of its crystallinity and thickness remain challenging because of the complex intermolecular interactions of aniline oligomers. Here we report a facile route combining air-water interface and surfactant monolayer as templates to synthesize crystalline quasi-two-dimensional (q2D) PANI with lateral size ~50 cm2 and tunable thickness (2.6–30 nm). The achieved q2D PANI exhibits anisotropic charge transport and a lateral conductivity up to 160 S cm−1 doped by hydrogen chloride (HCl). Moreover, the q2D PANI displays superior chemiresistive sensing toward ammonia (30 ppb), and volatile organic compounds (10 ppm). Our work highlights the q2D PANI as promising electroactive materials for thin-film organic electronics.