The nanostructural organization and subpicosecond intermolecular dynamics in mixtures of acetonitrile and the ionic liquid (IL) 1-pentyl-3-methylimidazolium bis{(trifluoromethane)sulfonyl}amide ([C(5)mim][NTf(2)]) are studied as a function of concentration using molecular dynamics (MD) simulations and optical heterodyne-detected Raman-induced Kerr effect spectroscopy. The MD simulations show the IL to be nanostructurally organized into an ionic network and nonpolar domains, with CH(3)CN molecules localized in the interfacial region between the ionic network and nonpolar domains, as found previously by other researchers. The MD simulations indicate strong interactions between CH(3)CN and the hydrogen atoms on the imidazolium ring of the cation. The low-frequency (0-200 cm(-1)) intermolecular part of the reduced spectral densities (RSDs) of the mixtures narrows and shifts to lower frequency as the concentration of CH(3)CN increases. These spectral changes can be partly attributed to the increasing contribution of the low-frequency intermolecular modes of CH(3)CN to the RSD. At a given composition, the RSD of a mixture is found to be broader and higher in frequency than the corresponding ideal RSD given by the volume-fraction-weighted sum of the RSDs of the neat liquids. This difference is rationalized in terms of the competition between CH(3)CN-cation interactions and solute-induced disruption of the ionic networks.
The structure of bis(2-phenylethylammonium) chromate(VI) (2phCr) was determined from X-ray diffraction data. The compound crystallizes in the monoclinic system (space group C2/c) with the lattice parameters: a = 38.136(2) Å, b = 11.2334(6) Å, c = 8.1643(4) Å; β = 98.480(2) V= 3459.3(3) Å 3 and Z = 8. The structure was solved from 3358 independent reflections with R = 0.034 and Rw = 0.1089. The structure consists of discrete anions (CrO 4 2-) stacked in layers parallel to (b, c) plane at x = 1/4 and 3/4. These anions are connected to the 2-phenylethylammonium cations through N-H…O and C-H…O hydrogen bonds, forming a two-dimensional arrangement. Crystal structure and spectroscopic studies are reported for the 2phCr. In addition, Hirshfeld surfaces and two-dimensional fingerprint plots estimate the intermolecular interactions accountable for the generation of crystal packing. Furthermore, the title compound was screened for antibacterial activities against five pathogenic strains namely: Escherichia coli ATCC 8739, Salmonella typhimurium ATCC 14028, Staphylococus aureus ATCC 6538, Enterococcus feacium ATCC 19434 and Streptocoque B (Sreptococcus agalactiae) and antifungal activities against a clinical strain called Candida albicans ATCC 10231, corroborating significant activity. In silico investigation of bioactivity of 2phCr was performed via molecular docking analysis with four types of secreted aspartic proteinases (SAP, SAP1, SAP3, and SAP5) from Candida albicans to explore the antifungal properties in comparison to behavior of known antifungals used to treat Candida albicans, and with three types of β-ketoacyl acyl carrier protein synthase enzymes (KAS I (FabB), KAS II (FabF) and KAS III (FabH)) from Escherichia coli in comparison with that of aminothiazole, thilactomycin, and cerulerin antimicrobials. In addition, the complete assignments for 2phCr are reported considering monodentate coordination for the chromate group.
, et al.. Synthesis, structural and spectroscopic features, and investigation of bioactive nature of a novel organic-inorganic hybrid material 1H-1,2,4-triazole-4-ium trioxonitrate. Journal of Molecular Structure, Elsevier, 2017Elsevier, , 1150Elsevier, , pp.242-257. 10.1016Elsevier, /j.molstruc.2017 Elsevier Editorial System(tm)
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