Electronic structure, cationic, and excited states of nitrogen-containing spiroborates.

Context: This paper presents the results of the study of the electronic structure and cationic and excited states of three spiroborate complexes (2-acetylacetonato-1,3,2-benzodioxaborol, its NH- and NMe-derivatives) and three corresponding ligands (acetylacetone, 4-aminopent-3-en-2-one, and 4-methylaminopent-3-en-2-one). Materials based on spiroborates are used in medicine, for example, as a drug carrier. In industry, spiroborate anions are used in ionic liquids and as alternative high performance lubricants.

Anthracene-containing complexes of boron difluoride. Dual luminescence, formation of excimers, and mechanochromism.

A comparative study of the luminescence properties and crystal structure of boron difluoride 1-(anthracen-9-yl)butane-1,3-dionate (1) and their nitrogen-containing analogs with hydrogen and methyl substituents (2 and 3) has been performed. For boron difluoride beta-diketonate (1) and beta-ketoiminate with a hydrogen substituent (2), which does not create significant steric difficulties, the luminescence of crystals is determined by that of excimers and aggregates based on them. For the compounds 1-3, mechanofluorochromism has been observed, the spectral manifestation of which is different: at grinding the crystals of 1 and 2, a hypsochromic shift of the excitation and luminescence bands occurs, whereas in the case of crystals of 3, a bathochromic shift takes place.

Design, Synthesis, and Crystallization-Induced Emission of Boron Difluorides β-Ketoiminates.

A series of new nitrogen-containing analogues of boron difluoride benzoylacetonates with hydrogen and methyl substituents at the nitrogen atom have been synthesized. A comparative study of boron difluoride β-ketoiminates and their oxygen-containing analogues by means of luminescence and IR spectroscopic methods as well as quantum chemistry simulations was also performed.