Bi(III) halometallate ionic liquids: Interactions and speciation

نویسندگان

چکیده

Bismuth containing compounds are of particular interest for optical or photo-luminescent applications in sensing, bio-imaging, telecommunications, and opto-electronics as components non-toxic extremely dense liquids. Bismuth(III) halometallates form highly colored novel ionic liquid based solvents which experimental characterization fundamental understanding limited. In this work, incorporating chloride, bromide, iodide have been studied via density functional theory employing B3LYP-D3BJ/aug-cc-pVDZ. Lone anions, anions clusters with sufficient 1-ethyl-3-methyl-imidazolium [C2C1Im]+ counter-cations to balance the charge, investigated gas- phase, polarizable continuum solvation. Evaluation speciation profiles indicates that dimeric trimeric prevalent. contrast analogous Al systems, higher charge (?2, ?3) present. Speciation similar, but not identical respect halide. The Bi [BimXn]x? gas phase generalized solvation environment produce multiple low energy conformers; moreover, key structural interaction patterns emerge from an analysis ion-pair neutral-cluster structures (BimXn)x?(C2C1Im)x+ x = 1, 2, 3. Cation–anion interactions weak; Coulombic dispersion forces predominating, anion–? favored, while significant hydrogen bonding does occur. Anion cation transfer is minimal, mutual polarization significant, leading local positive regions anion electrostatic potential surface. features x-ray photoelectron, UV–Vis spectra, Raman spectra reproduced, validating computational results facilitating rationalization features.

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ژورنال

عنوان ژورنال: Journal of Chemical Physics

سال: 2021

ISSN: ['1520-9032', '1089-7690', '0021-9606']

DOI: https://doi.org/10.1063/5.0052297