期刊
ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE
卷 633, 期 5-6, 页码 693-699出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/zaac.200600348
关键词
stannaborates; DFT calculations; vibrational spectroscopy; thermal analysis
The lithium salt of stanna-closo-dodecaborate was prepared and single-crystalline material was obtained from tetrahydrofurane. The salt crystallizes as [Li(thf)(3)](2)[SnB11H-(11)] in the monoclinic space group P2(1)/c (alpha = 15.0608(10) angstrom, b = 14.0778(8) angstrom, c = 18.3890(12) angstrom and beta = 110.324(5)degrees) and both lithium ions are coordinated to triangular cluster faces via B-H-Li bonds. DFT calculations in combination with a natural population analysis reveal that the tin vertex exhibits a positive partial charge while all boron atoms of the stannaborate cluster carry a negative charge. The boron atoms of the first B-5-belt display the largest negative partial charges. Raman and IR spectra of the cesium salt of [SnB11H11](2-) reveal that the cluster breathing modes which involve the tin vertex are found at around 250 cm(-1). Furthermore, the thermal stability of the group-14-heteroborate is remarkably large with a decomposition temperature of above 900 degrees C as determined with TG/DTA measurements.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据