X-ray diffraction and DFT structures of the pentacyanocarbonylferrate(3-) ion

被引：4
|
作者：
Soria, DB
Piro, OE
Varetti, EL
Aymonino, PJ
机构：
[1] Natl Univ La Plata, Fac Ciencias Exactas, Dept Quim, UNLP CONICET,CEQUINOR, RA-1900 La Plata, Argentina
[2] Natl Univ La Plata, Fac Ciencias Exactas, Dept Fis, CONICET,LANAIS EFO, RA-1900 La Plata, Argentina
来源：
JOURNAL OF CHEMICAL CRYSTALLOGRAPHY | 2001年 / 31卷 / 11-12期
关键词：
pentacyanocarbonylferrate (3-) ion; x-ray diffraction; DFT structures;
D O I：
10.1023/A:1015659014622
中图分类号：
O7 [晶体学];
学科分类号：
0702 ; 070205 ; 0703 ; 080501 ;
摘要：
Recently (Soria, D.B.; Aymonino, P.J. Spectrochim. Acta 1999, A55, 1243), we reported improved C-13 NMR and IR and Raman spectra, as well as the TGA-DTA behavior of Na-3[Fe(CN)(5)CO].2H(2)O. We now report for the first time the structure of the anion obtained by x-ray diffraction (XRD) measurements performed with single crystals of the mixed Na(1)6{[Fe(CN)(5)CO](4)[Fe(CN)(6)]}. 32H(2)O salt which crystallizes in the tetragonal I4/m space group, with a = 16.308(2), c = 15.418(2) Angstrom, and Z = 2. The theoretical structure and the wave numbers corresponding to the normal modes of vibration of the [Fe(CN)(5)CO](3)- (carbonylprusside) anion were calculated with DFT methods and compared with experimental results.
引用
收藏
页码：471 / 477
页数：7
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