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  • Mink, Janos (author)

Vibrational properties and bonding analysis of copper hexacyanoferrate complexes in solid state

  • Article/chapterEnglish2019

Publisher, publication year, extent ...

  • 2018-05-09
  • Informa UK Limited,2019
  • printrdacarrier

Numbers

  • LIBRIS-ID:oai:DiVA.org:su-172058
  • https://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-172058URI
  • https://doi.org/10.1080/05704928.2018.1459659DOI

Supplementary language notes

  • Language:English
  • Summary in:English

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  • Subject category:ref swepub-contenttype
  • Subject category:for swepub-publicationtype

Notes

  • 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.

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  • Stirling, Andras (author)
  • Ojwang, Dickson O.Stockholms universitet,Institutionen för material- och miljökemi (MMK)(Swepub:su)dojwa (author)
  • Svensson, GunnarStockholms universitet,Institutionen för material- och miljökemi (MMK)(Swepub:su)gunnar (author)
  • Mihály, Judith (author)
  • Németh, Csaba (author)
  • Drees, Markus (author)
  • Hajba, Laszlo (author)
  • Stockholms universitetInstitutionen för material- och miljökemi (MMK) (creator_code:org_t)

Related titles

  • In:Applied spectroscopy reviews (Softcover ed.): Informa UK Limited54:5, s. 369-4240570-49281520-569X

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