氯化锑(III)重氮化物SbCl(N3)2：合成、晶体结构与DFT计算
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"氯化锑 (III) 重氮化 SbCl(N3)2 的合成、表征、晶体结构和混合 DFT 计算"
这篇学术论文详细探讨了氯化锑(III)重氮化物SbCl(N3)2的合成过程、表征方法、晶体结构以及通过混合密度泛函理论(DFT)进行的计算分析。氯化锑(III)重氮化物SbCl(N3)2是通过钠叠氮化物与SbCl3在二氯甲烷中反应得到的。实验结果显示，SbCl(N3)2的晶体结构属于单斜空间群C2/c，其晶格参数为a=11.694(4) Å, b=7.751(4) Å, c=12.241(5) Å，β=100.45(1)°，单位晶胞包含8个分子。
论文中提到，SbCl(N3)2分子通过相互作用形成链状结构。拉曼光谱和红外光谱的频率被分配到SbCl(N3)2分子的正常振动模式，并与计算结果进行了对比。这为理解和解析化合物的动态行为提供了关键信息。此外，混合DFT计算是一种强大的理论工具，用于预测和解释化学反应的电子结构和动力学特性。在这种情况下，它被用来深入理解SbCl(N3)2的化学键合性质和反应机理。
关键词包括：锑、叠氮化物、晶体结构、混合DFT计算。这些关键词揭示了研究的核心内容，即围绕着含有锑元素的特殊化合物SbCl(N3)2的化学性质和其在理论计算中的应用。
这篇论文提供了关于SbCl(N3)2的全面研究，包括其合成方法、物理化学性质的实验测定，以及理论计算的验证。这对于材料科学、无机化学和计算化学等领域具有重要意义，为未来类似化合物的研究提供了基础和参考。
Synthesis, Characterization, Crystal Structure, and hybrid DFT Computation
of Antimony(III) Chloride Diazide, SbCl(N
3
)
2
Thomas M. Klapo
È
tke*, Heinrich No
È
th, Thomas Schu
È
tt, and Marcus Warchold
Munich, Department of Chemistry, Ludwig-Maximilians University
Received September 11th, 2000.
Abstract. SbCl(N
3
)
2
was synthesized by the reaction of two
equivalents of sodium azide with SbCl
3
in CH
2
Cl
2
.The
structure of the compound was determined by X-ray struc-
ture determination. SbCl(N
3
)
2
crystallizes in the monoclinic
space group C2/c with a = 11.694(4), b = 7.751(4) and
c = 12.241(5) A
Ê
, b = 100.45(1)°, with 8 formula units per unit
cell. The SbCl(N
3
)
2
molecules show interactions to form
chains. The frequencies obtained by Raman and infrared
spectroscopy were assigned to the normal modes of the
SbCl(N
3
)
2
molecules in comparison with computational re-
sults.
Keywords: Antimony; Azides; Crystal structure; hybrid DFT
Synthese, Charakterisierung, Kristallstruktur und hybrid-DFT-Berechnung
von Antimon(III)-chlorid-diazid, SbCl(N
3
)
2
Inhaltsu
È
bersicht. SbCl(N
3
)
2
wurde durch die Umsetzung von
zwei Øquivalenten Natriumazid mit SbCl
3
in CH
2
Cl
2
synthe-
tisiert. Die Struktur der Verbindung wurde durch RoÈntgen-
strukturanalyse bestimmt. SbCl(N
3
)
2
kristallisiert in der mo-
noklinen Raumgruppe C2/c mit den Gitterkonstanten
a = 11.694(4), b = 7.751(4) und c = 12.241(5) A
Ê
, b = 100.45(1)°,
mit 8 Formeleinheiten in der Elementarzelle. Die SbCl(N
3
)
2
-
MolekuÈ le bilden Ketten durch zwischenmolekulare Wechsel-
wirkungen. Die durch Raman- und Infrarot-Spektroskopie
erhaltenen Banden wurden den Normalschwingungen der
SbCl(N
3
)
2
-MolekuÈ le zugeordnet und mit berechneten Ergeb-
nissen verglichen.
Introduction
Recently we have been studying the reactions of var-
ious group 15 elements with silver azide, sodium azide
or trimethylsilyl azide [1±4]. In 1996 we reported on
the synthesis of the first binary antimony azide species
Sb(N
3
)
3
[5]. However we were unable to grow suitable
crystals for X-ray diffraction of Sb(N
3
)
3
. The structural
characterization of antimony azide species was so far
only possible when organic ligands were present, except
for the ternary antimony(V) species (SbCl
4
N
3
)
2
[6].
The structure of the molecules {[(PN
t
Bu)
2
(N
t
Bu)
2
]-
SbN
3
} [7], [(CH
3
)
3
SbN
3
]
2
O [8], Me
2
SbN
3
[9] and
[(C
6
H
5
)
3
SbN
3
]
2
O [10] could be solved by X-ray diffrac-
tion. The weak crystallization tendency of Sb(N
3
)
3
prompted us to find a better crystallizing antimony
azide species having a minor azide content. Here we re-
port on the synthesis, the spectroscopic properties and
the crystal structure of the first mixed halide pseudoha-
lide antimony(III) species, SbCl(N
3
)
2
.
Results and Discussion
SbCl(N
3
)
2
was prepared by the reaction of two
equivalents of sodium azide with SbCl
3
in CH
2
Cl
2
at
room temperature. After filtration and removing the
solvent under dynamic vacuum a colorless solid
remained. Recrystallization from the same solvent at
±30 °C gave single crystals suitable for the X-ray
measurements.
Crystal Structure of SbCl(N
3
)
2
The crystal structure at ±90 °C reveals that SbCl(N
3
)
2
forms isolated molecules in which the antimony atom
including the lone pair of electron is surrounded in a
pyramidal fashion by two nitrogen atoms and one
chlorine atom. The N1±Sb±N4 angle is 90.5(3)°, the
N1±Sb±Cl1 angle is 91.0(2)° and the N4±Sb±Cl1 angle
is 88.7(2)°. The molecular unit is shown in Fig. 1. Ta-
ble 1 shows the experimental and calculated bond
lengths and angles of the SbCl(N
3
)
2
unit. The Sb±N
distances (2.15 A
Ê
) are in good agreement with the
reported Sb±N distances of other antimony azides
[6±10].
The azide ligands in SbCl(N
3
)
2
are different. One
azide unit shows a ªnormalº behavior with an N4±N5
distance of 1.22(1) A
Ê
and an N5±N6 distance of
1.13(1) A
Ê
, while the other azide unit shows unrealistic
Z. Anorg. Allg. Chem. 2001, 627, 81±84 Ó WILEY-VCH Verlag GmbH, D-69451 Weinheim, 2001 0044±2313/01/62781±84 $ 17.50+.50/0 81
* Prof. Dr. Thomas M. KlapoÈ tke,
Department of Chemistry, Ludwig-Maximilians-University,
Butenandtstr. 5±13 (D),
D-81377 Munich, Germany
e-mail: tmk@cup.uni-muenchen.de
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