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Vibrational propert...
Vibrational properties and bonding analysis of copper hexacyanoferrate complexes in solid state
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Mink, Janos (författare)
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Stirling, Andras (författare)
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- Ojwang, Dickson O. (författare)
- Stockholms universitet,Institutionen för material- och miljökemi (MMK)
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- Svensson, Gunnar (författare)
- Stockholms universitet,Institutionen för material- och miljökemi (MMK)
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Mihály, Judith (författare)
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Németh, Csaba (författare)
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Drees, Markus (författare)
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Hajba, Laszlo (författare)
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(creator_code:org_t)
- 2018-05-09
- 2019
- Engelska.
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Ingår i: Applied spectroscopy reviews (Softcover ed.). - : Informa UK Limited. - 0570-4928 .- 1520-569X. ; 54:5, s. 369-424
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- Vibrational spectroscopic study of crystalline copper hexacyanoferrate complexes of composition K4Cu6II [Fe-II(CN)(6)](4)nH(2)O (1) and Cu-6(II)[Fe-III(CN)(6)](4)nH(2)O (2) with -Cu-N equivalent to C-Fe- bridging structures have been performed. The cubic Fmm (O-h(5)) unit-cells contain ideally 4 Fe and 4 Cu ions which were calculated by periodic density functional theory (DFT) (using the Gaussian09 C.01 software package) for ideal lattice compositions of K8Cu4II[Fe-II(CN)(6)](4) (1a), K4Cu4II[Fe-III(CN)(6)](4) (2a) and with lattice water molecules KCu4II[Fe-III(CN)(6)](3)6H(2)O (3a). Systematically, non-linear Cu-N equivalent to C structure was fitted with Cu-N equivalent to C bond angles about 155 degrees for complexes 1a, 2a, and 3a. Practically, all optically active internal modes of Fe(CN6)(n-) moieties resulted from factor group analysis as 4A(1g) + 6E(g) + 4F(1g) + 10F(1u) were experimentally observed and assigned. Some low-frequency translatory and librational modes were also interpreted. Vibrational bands were assigned to cis- and trans-Cu(NC)(4)(OH2) complexes which are formed in the lattice holes of both complexes. Vibrational spectra and force constants of a great number of transition metal hexacyano complexes of compositions K-4[M-II(CN)(6)], K-3[M-III(CN)(6)], CsLi2[M-III(CN)(6)] and Prussian blue analogues have been reexamined and recalculated. Internal and external modes of 6 different lattice water species (coordinated, hydrogen bonded, or zeolitic type) have been interpreted for complex 2 using results of periodic DFT calculation of model complex 3a.
Ämnesord
- TEKNIK OCH TEKNOLOGIER -- Annan teknik (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Other Engineering and Technologies (hsv//eng)
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
Nyckelord
- Infrared spectroscopy
- far-infrared spectroscopy
- Raman spectroscopy
- unit cell DFT calculation
- factor group analysis
- force constant calculations
Publikations- och innehållstyp
- ref (ämneskategori)
- for (ämneskategori)
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