Crystal structure and thermal characterisation of a theophyllinato Cu(II) complex with benzylamine

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Abstract

Diaquabis(benzylamine)bis(theophyllinato)copper(II) (1) was prepared and characterised by FTIR spectroscopy and thermogravimetry. Its molecular structure was determined by single crystal X-ray diffraction. 1 crystallises in triclinic crystal system, space group P1 (No. 2), a = 8.108(1) Å, b = 9.597(2) Å, c = 11.216(2) Å, a = 82.36(1)°, β = 71.19(1)°, γ = 68.42(1)°. Z = 2, ρ = 1.453 Mg m-3, μ = 0.770 mm-1, R = 0.0546. The copper ion is located at an inversion centre and surrounded by two theophyllinate anions (bound via N7), two benzylamines (bound via N) and two water molecules in an octahedral trans arrangement. The complex molecules are connected forming a chain by hydrogen bonds of the water molecules (to N9 and O6 atoms of neighbouring theophyllinato moieties). No chelation of O6 of the theophyllinate anions to Cu2+ occurs. The thermal loss of water molecules at 120 °C results in a structural transformation as indicated by powder XRD. On further heating first the benzylamine molecules are lost, then the theophyllinato moieties are degraded. The final residue is CuO in air at 500 °C.

Original languageEnglish
Pages (from-to)317-321
Number of pages5
JournalZeitschrift fur Kristallographie
Volume215
Issue number5
Publication statusPublished - 2000

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Crystal structure
crystal structure
Molecules
molecules
Anions
Water
Copper
Benzylamines
Negative ions
water
anions
copper
chelation
Chelation
thermogravimetry
Powders
Molecular structure
Thermogravimetric analysis
Hydrogen bonds
molecular structure

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

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title = "Crystal structure and thermal characterisation of a theophyllinato Cu(II) complex with benzylamine",
abstract = "Diaquabis(benzylamine)bis(theophyllinato)copper(II) (1) was prepared and characterised by FTIR spectroscopy and thermogravimetry. Its molecular structure was determined by single crystal X-ray diffraction. 1 crystallises in triclinic crystal system, space group P1 (No. 2), a = 8.108(1) {\AA}, b = 9.597(2) {\AA}, c = 11.216(2) {\AA}, a = 82.36(1)°, β = 71.19(1)°, γ = 68.42(1)°. Z = 2, ρ = 1.453 Mg m-3, μ = 0.770 mm-1, R = 0.0546. The copper ion is located at an inversion centre and surrounded by two theophyllinate anions (bound via N7), two benzylamines (bound via N) and two water molecules in an octahedral trans arrangement. The complex molecules are connected forming a chain by hydrogen bonds of the water molecules (to N9 and O6 atoms of neighbouring theophyllinato moieties). No chelation of O6 of the theophyllinate anions to Cu2+ occurs. The thermal loss of water molecules at 120 °C results in a structural transformation as indicated by powder XRD. On further heating first the benzylamine molecules are lost, then the theophyllinato moieties are degraded. The final residue is CuO in air at 500 °C.",
author = "P. Bombicz and J. Madar{\'a}sz and E. Forizs and M. Czugler and G. Pokol and S. Gal and A. K{\'a}lm{\'a}n",
year = "2000",
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TY - JOUR

T1 - Crystal structure and thermal characterisation of a theophyllinato Cu(II) complex with benzylamine

AU - Bombicz, P.

AU - Madarász, J.

AU - Forizs, E.

AU - Czugler, M.

AU - Pokol, G.

AU - Gal, S.

AU - Kálmán, A.

PY - 2000

Y1 - 2000

N2 - Diaquabis(benzylamine)bis(theophyllinato)copper(II) (1) was prepared and characterised by FTIR spectroscopy and thermogravimetry. Its molecular structure was determined by single crystal X-ray diffraction. 1 crystallises in triclinic crystal system, space group P1 (No. 2), a = 8.108(1) Å, b = 9.597(2) Å, c = 11.216(2) Å, a = 82.36(1)°, β = 71.19(1)°, γ = 68.42(1)°. Z = 2, ρ = 1.453 Mg m-3, μ = 0.770 mm-1, R = 0.0546. The copper ion is located at an inversion centre and surrounded by two theophyllinate anions (bound via N7), two benzylamines (bound via N) and two water molecules in an octahedral trans arrangement. The complex molecules are connected forming a chain by hydrogen bonds of the water molecules (to N9 and O6 atoms of neighbouring theophyllinato moieties). No chelation of O6 of the theophyllinate anions to Cu2+ occurs. The thermal loss of water molecules at 120 °C results in a structural transformation as indicated by powder XRD. On further heating first the benzylamine molecules are lost, then the theophyllinato moieties are degraded. The final residue is CuO in air at 500 °C.

AB - Diaquabis(benzylamine)bis(theophyllinato)copper(II) (1) was prepared and characterised by FTIR spectroscopy and thermogravimetry. Its molecular structure was determined by single crystal X-ray diffraction. 1 crystallises in triclinic crystal system, space group P1 (No. 2), a = 8.108(1) Å, b = 9.597(2) Å, c = 11.216(2) Å, a = 82.36(1)°, β = 71.19(1)°, γ = 68.42(1)°. Z = 2, ρ = 1.453 Mg m-3, μ = 0.770 mm-1, R = 0.0546. The copper ion is located at an inversion centre and surrounded by two theophyllinate anions (bound via N7), two benzylamines (bound via N) and two water molecules in an octahedral trans arrangement. The complex molecules are connected forming a chain by hydrogen bonds of the water molecules (to N9 and O6 atoms of neighbouring theophyllinato moieties). No chelation of O6 of the theophyllinate anions to Cu2+ occurs. The thermal loss of water molecules at 120 °C results in a structural transformation as indicated by powder XRD. On further heating first the benzylamine molecules are lost, then the theophyllinato moieties are degraded. The final residue is CuO in air at 500 °C.

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