In the present work, a convenient and straightforward approach to the preparation of borylated amidines based on the closo-dodecaborate anion [B₁₂H₁₁NCCH₃NHR]−, R=H, Alk, Ar was developed. This method has two stages. A nitrile derivative of the general form [B₁₂H₁₁NCCH₃]⁻ was obtained, using a modified technique, in the first stage. On the second stage the resulting molecular system interacted with primary amines to form the target amidine products. This approach is characterised by a simple chemical apparatus, mild conditions and high yields of the final products. The mechanism of the addition of amine to the nitrile derivative of the closo-dodecaborate anion was studied, using quantum-chemical methods. The interaction between NH₃ and [B₁₂H₁₁NCCH₃]⁻ ammonia was chosen as an example. It was found that the structure of the transition state determines the stereo-selectivity of the process. A study of the biological properties of borylated amidine sodium salts indicated that the substances had low toxicity and could accumulate in cancer cells in significant amounts.

The novel members of the 1,2-diboraoxazoles family have been obtained. In the present work, we have carried out the intramolecular ring-closure reaction of borylated iminols of general type [B₁₀H₉N=C(OH)R]⁻ (R = Me, Et, ⁿPr, ⁱPr, ^tBu, Ph, 4-Cl-Ph). This process is conducted in mild conditions with 83–87% yields. The solid-state structures of two salts of 1,2-diboraoxazoles were additionally investigated by X-ray crystallography. In addition, the phenomena of bonding interactions in the 1,2-diboraoxazole cycles have been theoretically studied by the Quantum Theory of Atoms in Molecules analysis. Several local and integral topological properties of the electron density involved in these interactions have been computed.

This study has focused on the structure, bonding, and reactivity analysis of closo-borate anions [B_nH_n]²⁻ (n = 5–12). Several descriptors of B–H interactions have been calculated. It has been found that the values of electron density and total energy at bond critical point are the most useful descriptors for investigation of B–H interactions. Using results from the descriptor analysis, one may conclude that orbital interactions in [B_nH_n]²⁻ increase with increasing the boron cluster size. Several approaches to estimate atomic charges have been applied. Boron atoms in apical positions have more negative values of atomic charges as compared with atoms from equatorial positions. The mean values of boron and hydrogen atomic charges tend to be more positive with the increasing of boron cluster size. Global and local reactivity descriptors using conceptual density functional theory (DFT) theory have been calculated. Based on this theory, the closo-borate anions [B_nH_n]²⁻ (n = 5–9) can be considered strong and moderate electrophiles, while the closo-borate anions [B_nH_n]²⁻ (n = 10–12) can be considered marginal electrophiles. Fukui functions for electrophilic attack have been calculated. Fukui functions correlate well with atomic charges of the closo-borate anions. Boron atoms in apical positions have the most positive values of Fukui functions.

Methods for the preparation of nitrile derivatives of boron cluster anions using microwave synthesis have been proposed. The reported approaches have been used to synthesize derivatives based on high-boiling and solid organic nitriles. For the first time, derivatives of the [B₁₀H₁₀]^2– anion based on dinitriles have been prepared, and [B₁₂H₁₁NCCH₃]^– and [B₁₂H₁₁NCC₂H₅]^– derivatives have been isolated in individual form. The prepared compounds have been studied by multinuclear NMR spectroscopy, IR spectroscopy, and elemental analysis.

A method is proposed for obtaining glycine-based closo-decaborate anion derivatives containing a fluorescent group to study the distribution of potential BNCT agents.

Reaction of tetrabutylammonium salts of [2-B10H9(N≡CR)]– (R = CH3, C2H5, C(CH3)3, or C6H5) anions with water results in N-borylated iminols (Bu4N)[2-B10H9NH=C(OH)R], and in the presence of an alkali,...