Synthesis, characterization, and Lewis acid behavior of [W(NC6F5)F4]x and computational study of W(NR)F4 (R = H, F, CH3, CF3, C6H5, C6F5), W(NC6F5)F4(NCCH3), and W(NC6F5)F4(NC5H5)n (n = 1, 2)

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dc.contributor.authorTurnbull, Douglas
dc.contributor.authorWetmore, Stacey D.
dc.contributor.authorGerken, Michael
dc.date.accessioned2021-07-29T19:27:07Z
dc.date.available2021-07-29T19:27:07Z
dc.date.issued2019
dc.descriptionAccepted author manuscripten_US
dc.description.abstractAmorphous [W(NC6F5)F4]x has been synthesized by the reaction of [C5H5NH][W(NC6F5)F5] with AsF5 in CH2Cl2. The reaction of [W(NC6F5)F4]x with CH3CN yields monomeric W(NC6F5)F4(NCCH3), whereas reaction with a sub-2-fold excess of C5H5N in CH3CN results in quantitative conversion to W(NC6F5)F4(NC5H5). Meanwhile, the reaction of W(NC6F5)F4(NCCH3) with a large excess of C5H5N results in the precipitation of W(NC6F5)F4(NC5H5)2. These compounds have been characterized in the solid state by Raman spectroscopy and in solution by multinuclear NMR spectroscopy. The crystal structures of W(NC6F5)F4(NCCH3) and W(NC6F5)F4(NC5H5), as well as improved structures of WOF4(NC5H5)n (n = 1, 2), have been obtained at low temperatures. Furthermore, density functional theory (DFT-B3LYP) calculations have been conducted on the W(NR)F4 (R = H, F, CH3, CF3, C6H5, C6F5) series as well as W(NC6F5)F4(NCCH3) and W(NC6F5)F4(NC5H5)n (n = 1, 2), providing optimized gas-phase geometries, vibrational frequencies, molecular orbitals, fluoride-ion affinities, and natural bond orbital (NBO) analyses.en_US
dc.description.peer-reviewYesen_US
dc.identifier.citationTurnbull, D., Wetmore, S. D., & Gerken, M. (2019). Synthesis, Characterization, and Lewis acid behavior of [W(NC6F5)F4]x and computational study of W(NR)F4 (R = H, F, CH3, CF3, C6H5, C6F5), W(NC6F5)F4(NCCH3), and W(NC6F5)F4(NC5H5)n (n = 1, 2). Inorganic Chemistry, 58(9), 6363-6375. https://doi.org/10.1021/acs.inorgchem.9b00574en_US
dc.identifier.urihttps://hdl.handle.net/10133/5974
dc.language.isoen_USen_US
dc.publisherAmerican Chemical Societyen_US
dc.publisher.departmentDepartment of Chemistry and Biochemistryen_US
dc.publisher.facultyArts and Scienceen_US
dc.publisher.institutionUniversity of Lethbridgeen_US
dc.publisher.institutionCanadian Centre for Research in Advanced Fluorine Technologiesen_US
dc.publisher.urlhttps://doi.org/10.1021/acs.inorgchem.9b00574en_US
dc.subjectAdductsen_US
dc.subjectBasis setsen_US
dc.subject.lcshAnions
dc.subject.lcshLigands
dc.subject.lcshLewis acids
dc.subject.lcshMathematical models
dc.titleSynthesis, characterization, and Lewis acid behavior of [W(NC6F5)F4]x and computational study of W(NR)F4 (R = H, F, CH3, CF3, C6H5, C6F5), W(NC6F5)F4(NCCH3), and W(NC6F5)F4(NC5H5)n (n = 1, 2)en_US
dc.typeArticleen_US
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