Alpha- to beta-(dmes)BiI(5) (dmes = dimethyl(2-ethylammonium)sulfonium dication): umbrella reversal of sulfonium in the solid state and short I...I interchain contacts--crystal structures, optical properties, and theoretical investigations of 1D iodobismuthates

Inorganic Chemistry
Nicolas LouvainFlorent Boucher

Abstract

Syntheses, X-ray structural characterization, optical properties, and electronic structures of 1D metal(III) iodide hybrids, namely, alpha-((CH(3))(2)S(CH(2))(2)NH(3))BiI(5) (1a), beta-((CH(3))(2)S(CH(2))(2)NH(3))BiI(5) (1b), ((CH(3))(2)S(CH(2))(2)NH(3))SbI(5) (2), and (HO(2)C(C(6)H(4))CH(2)NH(3))BiI(4) (3), are reported. According to the results of single-crystal X-ray diffraction analyses, the 1D inorganic chains are constructed by corner-shared M(III)I(6) octahedra in 1a, 1b, and 2 and by edge-shared ones in 3. In polymorphs 1a, 1b, and 2, the polymeric BiI(5)(2-) anionic chains are charge-balanced by the dimethyl(2-ethylammonium)sulfonium (dmes) dications. Complex 1a crystallizes in the polar space group of P2(1)cn. A spectacular umbrella reversal of half sulfonium parts together with the conformational change of half polymeric anions in the crystal structure of 1a occurs at moderate temperature (73 degrees C), leading to the beta-phase 1b, through a reversible single-crystal-to-single-crystal process. Complex 1b, as well as the isotype structure of 2, crystallize in the nonpolar acentric space group of P2(1)2(1)2(1). Because of their acentric structural characteristic, second harmonic generation (SHG) optical properties ar...Continue Reading

References

Dec 15, 1994·Physical Review. B, Condensed Matter·P E Blöchl
Oct 15, 1996·Physical Review. B, Condensed Matter·G Kresse, J Furthmüller
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Jun 21, 2005·Inorganic Chemistry·Jeremy L KnutsonDavid B Mitzi

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Citations

May 8, 2015·Dalton Transactions : an International Journal of Inorganic Chemistry·Johanna Heine
May 10, 2018·Dalton Transactions : an International Journal of Inorganic Chemistry·Tianyue LiNeil Robertson
Jun 30, 2016·Angewandte Chemie·Younghoon KimEdward H Sargent
Sep 6, 2013·Dalton Transactions : an International Journal of Inorganic Chemistry·Wang FangYong Zhang
Jan 23, 2020·Dalton Transactions : an International Journal of Inorganic Chemistry·Pengfei HaoYunlong Fu
Mar 19, 2020·Dalton Transactions : an International Journal of Inorganic Chemistry·Jun-Ju ShenYun-Long Fu
Jun 3, 2017·Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials·Maciej Bujak
Dec 27, 2017·Inorganic Chemistry·Natalie DehnhardtJohanna Heine

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