In-Depth Theoretical Investigations of Borazine's Aromaticity: Tailoring Electron Delocalization through Substituent Effects.

The current study investigates the influence of several R substituents (e.g., Me, SiH, F, Cl, Br, OH, NH, etc.

modelling of chelate stabilized tetrylene derivatives.

The steric and electronic effects of specific ligands can play crucial roles in stabilizing unsaturated tetrylene species. In this work, hybrid density functional theory (DFT) methods, quantum theory of atoms in molecules (QTAIM) investigations and natural bond orbital (NBO) calculations are employed to evaluate the stabilization of low-valent E(ii) centers (E = Si, Ge, Sn, Pb) through the chelating effect generated by an electron-rich ligand containing the P[double bond, length as m-dash]C-P[double bond, length as m-dash]X moiety (X = O or S). Based on several types of analyses, such as the bond dissociation energy (BDE) or the interplay between attractive (, charge-transfer) and repulsive (, Pauli-exchange) effects, we highlight that the stabilization energy induced by chelation is up to 70 kcal mol for silylenes, yet slightly decreases within the heavier analogues.

Chiral Spiro-Tetrathiafulvalenes: Synthesis, Chiroptical Properties, Conformational Issues and Charge Transfer Complexes.

Within this work we have investigated spiro-based tetrathiafulvalenes (TTFs) obtained as mixtures of stereoisomers from racemic spiro[5.5]undeca-1,8-dien-3-one. Compared to previously described spiro-TTFs, enantiomeric and diastereoisomeric forms have been here separated by chiral HPLC and fully characterized both experimentally and theoretically.

Cytocompatibility, Antimicrobial and Antioxidant Activity of a Mucoadhesive Biopolymeric Hydrogel Embedding Selenium Nanoparticles Phytosynthesized by Sea Buckthorn Leaf Extract.

Phytosynthesized selenium nanoparticles (SeNPs) are less toxic than the inorganic salts of selenium and show high antioxidant and antibacterial activity. Chitosan prevents microbial biofilm formation and can also determine microbial biofilm dispersal. Never-dried bacterial nanocellulose (NDBNC) is an efficient carrier of bioactive compounds and a flexible nanofibrillar hydrophilic biopolymer.