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首頁> 外文期刊>Journal of Fluorine Chemistry >Structural and vibrational characterization of [KrF][AuF_6] and alpha-[O_2][AuF_6] using single crystal X-ray diffraction, Raman spectroscopy and electron structure calculations
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Structural and vibrational characterization of [KrF][AuF_6] and alpha-[O_2][AuF_6] using single crystal X-ray diffraction, Raman spectroscopy and electron structure calculations

機(jī)譯：[KrF] [AuF_6]和alpha- [O_2] [AuF_6]的結(jié)構(gòu)和振動(dòng)表征，采用單晶X射線衍射，拉曼光譜和電子結(jié)構(gòu)計(jì)算

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The salt [KrF][AuF_6] has been prepared by the direct oxidation of gold powder in anhydrous HF at 20 deg C using the potent oxidative fluorinating agent KrF_2. the KrF~+ salt readily oxidizes molecular oxygen at ambient temperature to yield [O)2][AuF_6]. Variable temperature Raman spectroscopy has been used to identify a reversible phase transition in [O_2][AuF_6], which occurs between -114 and -118 deg C. Single crystal X-ray diffraction has been used to characterize the low-temperature, alpha-phase of [O_2][AuF_6]. The phase transition is attributed to ordering of the O_2~+ cation in the crystal lattice, which is accompanied by minor distortions of the AuF_6~- anion. The alpha-phase of [O_2][AuF_6] crystallizes in the triclinic sapce group P1, with a=4.935(6) A, b=4.980(6) A, c=5.013(6) A, alpha=101.18(1) deg, beta=90.75(2) deg, gamma=101.98(2) deg, V=342.97A~3, Z=1, and R_1=0.0481 at -122 deg C. The structure of the precursor, [KrF][AuF_6], has also been determined by single crystal X-ray diffraction and crystallizes in the monoclinic space group Cc with a=7.992(3) A, b=7.084(3) A, c=10.721(4) A, beta=105.58(1) deg, V=584.8(4) A~3, Z=4 and R_1=0.0389 at -125 deg C. The KrF~+ and AuF_6~- ions interact by means of a F-Kr…F-Au fluorine bridge that is bent by 125.3(7) deg about the bridge fluorine. The Kr-F_t and Kr…F_b bond lengths in [KrF][AuF_6] were determined to be 1.76(1) and 2.15(1) A, respectively. The energy minimized structures of the [KrF][AuF_6] ion-pair and the AuF_6~- anion have been determined at the Hartree-Fock (HF), MP2 and local density functional (LDF) levels of theory. These calculations have also been used to assign the vibrational spectrum of the [KrF][AuF_6] ion-pair in greater detail and to reassign the vibrational spectrum of the AuF_6~- anion.
機(jī)譯：鹽[KrF] [AuF_6]是通過使用強(qiáng)氧化劑氟化劑KrF_2在無水HF中將金粉直接氧化在20攝氏度下制備的。 KrF?+鹽在環(huán)境溫度下容易氧化分子氧，生成[O）2] [AuF_6]?？勺儨囟壤庾V已用于鑒定[O_2] [AuF_6]中可逆的相變，該相變發(fā)生在-114至-118攝氏度之間。單晶X射線衍射已用于表征低溫，α- [O_2] [AuF_6]的相位。相變歸因于晶格中O_2?+陽離子的有序排列，伴隨有AuF_6?-陰離子的微小變形。 [O_2] [AuF_6]的α相在三斜液組P1中結(jié)晶，其中a = 4.935（6）A，b = 4.980（6）A，c = 5.013（6）A，alpha = 101.18（1） deg，β= 90.75（2）deg，γ= 101.98（2）deg，V = 342.97A?3，Z = 1，并且R_1 = 0.0481在-122℃下發(fā)生。前體[KrF] [AuF_6 ]，也已通過單晶X射線衍射確定，并在單斜空間群Cc中結(jié)晶，其中a = 7.992（3）A，b = 7.084（3）A，c = 10.721（4）A，β= 105.58（ 1）deg，在-125℃下，V = 584.8（4）A?3，Z = 4，R_1 =0.0389。KrF?+和AuF_6?-離子通過F-Kr…F-Au氟橋相互作用它圍繞橋氟彎曲了125.3（7）度。 [KrF] [AuF_6]中的Kr-F_t和Kr…F_b鍵長(zhǎng)分別確定為1.76（1）和2.15（1）A。 [KrF] [AuF_6]離子對(duì)和AuF_6-陰離子的能量最小化結(jié)構(gòu)已在理論上的Hartree-Fock（HF），MP2和局部密度泛函（LDF）水平下確定。這些計(jì)算也已用于更詳細(xì)地分配[KrF] [AuF_6]離子對(duì)的振動(dòng)光譜，并重新分配AuF_6-陰離子的振動(dòng)光譜。

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