Tetraaquabis(2-hydroxyethylammonium)nickel(II) and tetraaquabis(2-hydroxyethylammonium)cobalt(II) disulfates as studied by X-ray diffraction, vibrational spectroscopy and ab initio geometry optimization

Pance Naumov, Vera Jordanovska, Michael G B Drew, Seik Weng Ng

Research output: Contribution to journalArticle

Abstract

The cobalt(II) and nickel(II)2-hydroxyethylammonium double sulfates, [M(NH3CH2CH2OH) 2(H2O)4](SO4)2, are isomorphous centro-symmetric compounds that crystallize in the monoclinic P21/c space group (M = Co: a = 6.894(8), b = 10.425(13), c = 11.706(14) Å; β = 105.95(1)°; M = Ni: a = 6.880(9), b = 10.404(14), c = 11.701(16) Å; β = 105.72(1)°). The metal atoms show an all-trans octahedral coordination. Organic cation coordinates to the metal atom through the hydroxyl end and it is engaged in extensive hydrogen bonding interactions with the water and sulfate ions. The hydrogen bonding network and the anionic symmetry were probed by infrared spectroscopic measurements. The ground-state geometry of the 2-hydroxyethylammonium entity was also investigated by correlation consistent ab initio calculations and compared to the known solid-state conformations of the cation archived in the Cambridge Structural Database.

Original languageEnglish (US)
Pages (from-to)455-460
Number of pages6
JournalSolid State Sciences
Volume4
Issue number4
DOIs
StatePublished - Apr 22 2002

Fingerprint

Vibrational spectroscopy
Cobalt
Nickel
Sulfates
Cations
sulfates
Hydrogen bonds
cobalt
Positive ions
Metals
nickel
cations
X ray diffraction
Atoms
optimization
Geometry
hydrogen
geometry
diffraction
Hydroxyl Radical

Keywords

  • Ab initio calculations
  • FT IR spectra
  • Isomorphism
  • Sulfates
  • X-ray diffraction

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics

Cite this

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title = "Tetraaquabis(2-hydroxyethylammonium)nickel(II) and tetraaquabis(2-hydroxyethylammonium)cobalt(II) disulfates as studied by X-ray diffraction, vibrational spectroscopy and ab initio geometry optimization",
abstract = "The cobalt(II) and nickel(II)2-hydroxyethylammonium double sulfates, [M(NH3CH2CH2OH) 2(H2O)4](SO4)2, are isomorphous centro-symmetric compounds that crystallize in the monoclinic P21/c space group (M = Co: a = 6.894(8), b = 10.425(13), c = 11.706(14) {\AA}; β = 105.95(1)°; M = Ni: a = 6.880(9), b = 10.404(14), c = 11.701(16) {\AA}; β = 105.72(1)°). The metal atoms show an all-trans octahedral coordination. Organic cation coordinates to the metal atom through the hydroxyl end and it is engaged in extensive hydrogen bonding interactions with the water and sulfate ions. The hydrogen bonding network and the anionic symmetry were probed by infrared spectroscopic measurements. The ground-state geometry of the 2-hydroxyethylammonium entity was also investigated by correlation consistent ab initio calculations and compared to the known solid-state conformations of the cation archived in the Cambridge Structural Database.",
keywords = "Ab initio calculations, FT IR spectra, Isomorphism, Sulfates, X-ray diffraction",
author = "Pance Naumov and Vera Jordanovska and Drew, {Michael G B} and {Weng Ng}, Seik",
year = "2002",
month = "4",
day = "22",
doi = "10.1016/S1293-2558(02)01277-3",
language = "English (US)",
volume = "4",
pages = "455--460",
journal = "Solid State Sciences",
issn = "1293-2558",
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TY - JOUR

T1 - Tetraaquabis(2-hydroxyethylammonium)nickel(II) and tetraaquabis(2-hydroxyethylammonium)cobalt(II) disulfates as studied by X-ray diffraction, vibrational spectroscopy and ab initio geometry optimization

AU - Naumov, Pance

AU - Jordanovska, Vera

AU - Drew, Michael G B

AU - Weng Ng, Seik

PY - 2002/4/22

Y1 - 2002/4/22

N2 - The cobalt(II) and nickel(II)2-hydroxyethylammonium double sulfates, [M(NH3CH2CH2OH) 2(H2O)4](SO4)2, are isomorphous centro-symmetric compounds that crystallize in the monoclinic P21/c space group (M = Co: a = 6.894(8), b = 10.425(13), c = 11.706(14) Å; β = 105.95(1)°; M = Ni: a = 6.880(9), b = 10.404(14), c = 11.701(16) Å; β = 105.72(1)°). The metal atoms show an all-trans octahedral coordination. Organic cation coordinates to the metal atom through the hydroxyl end and it is engaged in extensive hydrogen bonding interactions with the water and sulfate ions. The hydrogen bonding network and the anionic symmetry were probed by infrared spectroscopic measurements. The ground-state geometry of the 2-hydroxyethylammonium entity was also investigated by correlation consistent ab initio calculations and compared to the known solid-state conformations of the cation archived in the Cambridge Structural Database.

AB - The cobalt(II) and nickel(II)2-hydroxyethylammonium double sulfates, [M(NH3CH2CH2OH) 2(H2O)4](SO4)2, are isomorphous centro-symmetric compounds that crystallize in the monoclinic P21/c space group (M = Co: a = 6.894(8), b = 10.425(13), c = 11.706(14) Å; β = 105.95(1)°; M = Ni: a = 6.880(9), b = 10.404(14), c = 11.701(16) Å; β = 105.72(1)°). The metal atoms show an all-trans octahedral coordination. Organic cation coordinates to the metal atom through the hydroxyl end and it is engaged in extensive hydrogen bonding interactions with the water and sulfate ions. The hydrogen bonding network and the anionic symmetry were probed by infrared spectroscopic measurements. The ground-state geometry of the 2-hydroxyethylammonium entity was also investigated by correlation consistent ab initio calculations and compared to the known solid-state conformations of the cation archived in the Cambridge Structural Database.

KW - Ab initio calculations

KW - FT IR spectra

KW - Isomorphism

KW - Sulfates

KW - X-ray diffraction

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