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• W2950848679 abstract "ClF3O was crystallized from the melt at —42 °C. According to its X-ray structure, (a = 982.6(2), b = 1229.5(2), c = 490.1(1) pm, s = 90.338(4)°, space group C2/m) the asymmetric unit cell contains two crystallographically non-equivalent, pseudo-trigonal bipyramidal molecules in which two fluorine atoms occupy the axial and one fluorine atom, the oxygen atom and one sterically active, free valence electron pair of chlorine occupy the three equatorial positions. In both molecules, the oxygen atom and the equatorial fluorine atom are disordered. the molecular shape is close to that observed in the gas phase, except for the Cl—Fax bond lengths that are influenced by intermolecular bridging to the chlorine central atoms. The preparation of BrF3O from LiNO3 and BrF5, followed by recrystallization from SO2FCl, yielded crystals of [NO2]+[BrF4]— · 2BrF3O, a = 888.4(4), b = 1513.6(4), c = 830.9(3), space group P21212. The BrF3O molecules are also pseudo-trigonal bipyramidal and are only little influenced by weak interactions with the NO2+ ions. Single crystals of [NO]+[BrF4O]— (a = 577.0(1), b = 579.0(1), c = 1371.0(3) pm, space group Pnma), were obtained by partial hydrolysis of a mixture of BrF5 and FNO in presence of XeF6. The [BrF4O]— anion has the expected pseudo-octahedral structure with the oxygen atom and a sterically active free valence electron pair of bromine occupying the two axial positions and the four fluorine atoms being in the equatorial positions. The bromine central atom is displaced by about 3° from the equatorial fluorine plane towards oxygen, indicating that in [BrF4O]— the doubly bonded oxygen atom is slightly more repulsive than that of the free valence electron pair of bromine. The structure, vibrational frequencies, isotopic shifts, and force field of ClF3O were calculated at the CCSD(T)/cc-pvzt and MP2/6-311+G(3df) , and those of BrF3O, [ClF4O]—, and [BrF4O]— at the MP2/6-311+G(3df) levels of theory and are in very good agreement with the observed values.Die Kristallstrukturen von ClF3O, BrF3O, und [NO]+[BrF4O]−ClF3O wird bei —135 °C aus der Schmelze kristallisiert. Nach der Kristallstrukturanalyse (a = 982.6(2), b = 1229.5(2), c = 490.1(1) pm, s = 90.338(4)°, Raumgruppe C2/m) befinden sich zwei kristallographisch verschiedene Molekule in der asymmetrischen Einheit. Die Molekule sind pseudo-trigonal bipyramidal aufgebaut, mit zwei axialen Fluoratomen, und einem Fluor- und Sauerstoffatom sowie dem nichtbindenden Elektronenpaar in aquatorialer Position. In beiden Molekulen ist das Sauerstoff- und das aquatoriale Fluoratom fehlgeordnet. Die Molekulform ist derjenigen im Gaszustand sehr ahnlich, auser dass die axiale Cl—F Bindungslange durch intermolekulare Brucken zu benachbarten Chloratomen beeinflusst wird. BrF3O, aus LiNO3 und BrF5 dargestellt, ergibt nach Umkristallisation aus SO2FCl Losung [NO2]+[BrF4]— · 2BrF3O, a = 888.4(4), b = 1513.6(4), c = 830.9(3), Raumgruppe P21212. Die Struktur der BrF3O Molekule ist auch pseudo-trigonal bipyramidal und nur wenig durch schwache Wechselwirkungen mit den NO2+ Ionen beeinflusst. Einkristalle von [NO]+[BrF4O]— wurden durch partielle Hydrolyse einer Mischung von BrF5 und FNO in Gegenwart von XeF6 erhalten, a = 577.0(1), b = 579.0(1), c = 1371.0(3) pm, Raumgruppe Pnma. Das [BrF4O]— -Anion hat die erwartete pseudo-octaedrische Struktur mit dem Sauerstoffatom und einem sterisch aktiven, freien Valenz elektronenpaar in den axialen, und den vier Fluoratomen in den aquatorialen Positionen. Das Bromatom ist um etwa 3° von der Ebene der aquatorialen Fluoratome in Richtung Sauerstoffatom verschoben. Dies bedeutet, dass im [BrF4O]— das Sauerstoffatom sterisch etwas mehr Raum beansprucht als das freie Valenzelektronenpaar des Bromatoms. Die Struktur, Schwingungsspektren, Isotopenverschiebungen und das Kraftfeld von ClF3O wurden auf dem CCSD(T)/cc-pvzt und MP2/6-311+G(3df) Niveau, und diejenigen von BrF3O, ClF4O— und BrF4O— auf dem MP2/6-311+G(3df) Niveau berechnet und stimmen mit den experimentellen Werten gut uberein." @default.
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• W2950848679 date "2010-05-18" @default.
• W2950848679 modified "2023-09-24" @default.
• W2950848679 title "ChemInform Abstract: The Crystal Structures of ClF3O, BrF3O, and [NO]+[BrF4O]-." @default.
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• W2950848679 doi "https://doi.org/10.1002/chin.200248006" @default.
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