The thermal reaction of Ru 3 (CO) 12 with dibenzylideneacetone PhCHdCHCOCHdCHPh (1) was studied. From the solution, the trinuclear complexes Ru 3 (CO 7) were isolated, and the precipitate was found to contain the tetranuclear complex Ru 4 (CO 8). The organic ligand in complexes realizes different coordination modes forming five-membered oxaruthenacycle, η 3 -coordinated dihydropyran cycle, η 4 -coordinated diene, or oxadiene fragments. Complex 7 is unstable and undergoes chemical transformations yielding complex 8. Reversible changes occur with complex 8 upon dissolution in acetone, and binuclear complex Ru 2 (CO) 4 (η-Od CMe 9) is formed. The central Ru 2 O 2 cycle in complex 8 is cleaved and the formed vacant coordination site is occupied by an acetone molecule in complex 9. Complexes 6-9 were characterized by IR and 1 H NMR spectroscopy, and their structures were determined by single-crystal X-ray diffraction analysis. The structural and spectroscopic features and possible pathways of the complexes' transformations are discussed.
The molecular and crystal structure of the widely used antiseptic benzyldimethyl-{3-[(1-oxotetradecyl)amino]propyl}ammonium chloride monohydrate (Miramistin, MR), C 26 H 47 N 2 O + ÁCl À ÁH 2 O, was determined by a single-crystal X-ray diffraction study and analyzed in the framework of the QTAIM (quantum theory of atoms in molecules) approach using both periodic and molecular DFT (density functional theory) calculations. The various noncovalent intermolecular interactions of different strengths were found to be realized in the hydrophilic parts of the crystal packing (i.e. O-HÁ Á ÁCl, N-HÁ Á ÁCl, C-HÁ Á ÁCl, C-HÁ Á ÁO and C-HÁ Á Á). The hydrophobic parts are built up exclusively by van der Waals HÁ Á ÁH contacts. Quantification of the interaction energies using calculated electron-density distribution revealed that the total energy of the contacts within the hydrophilic and hydrophobic regions are comparable in value. The organic MR cation adopts the bent conformation with the head group tilted back to the long-chain alkyl tail in both the crystalline and the isolated state due to stabilization of this geometry by several intramolecular C-HÁ Á Á, C-HÁ Á ÁN and HÁ Á ÁH interactions. This conformation preference is hypothesized to play an important role in the interaction of MR with biomembranes. research papers Acta Cryst. (2019). C75, 402-411 Dolgushin et al. Interplay of noncovalent interactions 403 research papers Acta Cryst. (2019). C75, 402-411 Dolgushin et al. Interplay of noncovalent interactions 411
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