Synthesis, crystal structure, magnetic susceptibility, and single-crystal EPR studies of [dafoneH2][(CuCl3H2O)Cl]

Sindhu Menon, C. Balagopalakrishna, M. V. Rajasekharan, B. L. Ramakrishna

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Abstract

[DafoneH2][(CuCl3H2O)]Cl (dafone = 4,5-diazafluoren-9-one) crystallizes in the monoclinic space group P21/c with a = 14.585(2) Å, b = 14.143(7) Å, c = 7.076(6) Å, β = 91.3(2)°, and Z = 4. The crystal contains the unusual chromophore [(CuCl3H2O)Cl]2- showing coordinated water and a semicoordinate Cl-. Moderately strong antiferromagnetic exchange (J = -72.8 K, with ℋex = -2JŜ1Ŝ2) is present. The exchange pathway appears to be via an H-bond involving H2O and Cl- of inversion-related molecules. Cl⋯Cl contacts also exist, but on the basis of geometry, EHMO calculations, and comparison with other systems, they are ruled out as the main exchange pathway. Single-crystal EPR studies (g1 = 2.069, g2 = 2.089, g3 = 2.250) show further weak exchange via H-bonding between the semicoordinate Cl- and H2O.

Original languageEnglish (US)
Pages (from-to)950-954
Number of pages5
JournalInorganic Chemistry
Volume33
Issue number5
StatePublished - 1994

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Chromophores
Magnetic susceptibility
chromophores
Paramagnetic resonance
Crystal structure
Single crystals
inversions
magnetic permeability
Crystals
crystal structure
Molecules
Geometry
Water
single crystals
synthesis
geometry
water
crystals
molecules
4,5-diazafluoren-9-one

ASJC Scopus subject areas

  • Inorganic Chemistry

Cite this

Menon, S., Balagopalakrishna, C., Rajasekharan, M. V., & Ramakrishna, B. L. (1994). Synthesis, crystal structure, magnetic susceptibility, and single-crystal EPR studies of [dafoneH2][(CuCl3H2O)Cl]. Inorganic Chemistry, 33(5), 950-954.

Synthesis, crystal structure, magnetic susceptibility, and single-crystal EPR studies of [dafoneH2][(CuCl3H2O)Cl]. / Menon, Sindhu; Balagopalakrishna, C.; Rajasekharan, M. V.; Ramakrishna, B. L.

In: Inorganic Chemistry, Vol. 33, No. 5, 1994, p. 950-954.

Research output: Contribution to journalArticle

Menon, S, Balagopalakrishna, C, Rajasekharan, MV & Ramakrishna, BL 1994, 'Synthesis, crystal structure, magnetic susceptibility, and single-crystal EPR studies of [dafoneH2][(CuCl3H2O)Cl]', Inorganic Chemistry, vol. 33, no. 5, pp. 950-954.
Menon, Sindhu ; Balagopalakrishna, C. ; Rajasekharan, M. V. ; Ramakrishna, B. L. / Synthesis, crystal structure, magnetic susceptibility, and single-crystal EPR studies of [dafoneH2][(CuCl3H2O)Cl]. In: Inorganic Chemistry. 1994 ; Vol. 33, No. 5. pp. 950-954.
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N2 - [DafoneH2][(CuCl3H2O)]Cl (dafone = 4,5-diazafluoren-9-one) crystallizes in the monoclinic space group P21/c with a = 14.585(2) Å, b = 14.143(7) Å, c = 7.076(6) Å, β = 91.3(2)°, and Z = 4. The crystal contains the unusual chromophore [(CuCl3H2O)Cl]2- showing coordinated water and a semicoordinate Cl-. Moderately strong antiferromagnetic exchange (J = -72.8 K, with ℋex = -2JŜ1Ŝ2) is present. The exchange pathway appears to be via an H-bond involving H2O and Cl- of inversion-related molecules. Cl⋯Cl contacts also exist, but on the basis of geometry, EHMO calculations, and comparison with other systems, they are ruled out as the main exchange pathway. Single-crystal EPR studies (g1 = 2.069, g2 = 2.089, g3 = 2.250) show further weak exchange via H-bonding between the semicoordinate Cl- and H2O.

AB - [DafoneH2][(CuCl3H2O)]Cl (dafone = 4,5-diazafluoren-9-one) crystallizes in the monoclinic space group P21/c with a = 14.585(2) Å, b = 14.143(7) Å, c = 7.076(6) Å, β = 91.3(2)°, and Z = 4. The crystal contains the unusual chromophore [(CuCl3H2O)Cl]2- showing coordinated water and a semicoordinate Cl-. Moderately strong antiferromagnetic exchange (J = -72.8 K, with ℋex = -2JŜ1Ŝ2) is present. The exchange pathway appears to be via an H-bond involving H2O and Cl- of inversion-related molecules. Cl⋯Cl contacts also exist, but on the basis of geometry, EHMO calculations, and comparison with other systems, they are ruled out as the main exchange pathway. Single-crystal EPR studies (g1 = 2.069, g2 = 2.089, g3 = 2.250) show further weak exchange via H-bonding between the semicoordinate Cl- and H2O.

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