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

Panče Naumov; Vera Jordanovska; Michael G.B. Drew; Seik Weng Ng

doi:10.1016/S1293-2558(02)01277-3

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

Panče Naumov, Vera Jordanovska, Michael G.B. Drew, Seik Weng Ng

Chemistry

Research output: Contribution to journal › Article › peer-review

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 language	English (US)
Pages (from-to)	455-460
Number of pages	6
Journal	Solid State Sciences
Volume	4
Issue number	4
DOIs	https://doi.org/10.1016/S1293-2558(02)01277-3
State	Published - 2002

Keywords

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

ASJC Scopus subject areas

General Chemistry
General Materials Science
Condensed Matter Physics

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10.1016/S1293-2558(02)01277-3

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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. / Naumov, Panče; Jordanovska, Vera; Drew, Michael G.B. et al.
In: Solid State Sciences, Vol. 4, No. 4, 2002, p. 455-460.

Research output: Contribution to journal › Article › peer-review

@article{65966e0d1fcf480ca8f237ff094e8e60,

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 = "Pan{\v c}e Naumov and Vera Jordanovska and Drew, {Michael G.B.} and {Weng Ng}, Seik",

note = "Funding Information: We thank the Sv. Kiril i Metodij University and the University of Malaya (PJP 0758/2001A) for supporting this work. The University of Reading, UK, provided the funds for the Image Plate diffractometer. We are grateful to Prof. Yuji Ohashi (Tokyo Institute of Technology, Japan) for the use of the computing facilities. P.N. acknowledges the Ministry of Education, Science, Sports and Culture of Japan (MONBUSHO) for a scholarship.",

year = "2002",

doi = "10.1016/S1293-2558(02)01277-3",

language = "English (US)",

volume = "4",

pages = "455--460",

journal = "Solid State Sciences",

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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, Panče

AU - Jordanovska, Vera

AU - Drew, Michael G.B.

AU - Weng Ng, Seik

N1 - Funding Information: We thank the Sv. Kiril i Metodij University and the University of Malaya (PJP 0758/2001A) for supporting this work. The University of Reading, UK, provided the funds for the Image Plate diffractometer. We are grateful to Prof. Yuji Ohashi (Tokyo Institute of Technology, Japan) for the use of the computing facilities. P.N. acknowledges the Ministry of Education, Science, Sports and Culture of Japan (MONBUSHO) for a scholarship.

PY - 2002

Y1 - 2002

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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DO - 10.1016/S1293-2558(02)01277-3

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SN - 1293-2558

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SP - 455

EP - 460

JO - Solid State Sciences

JF - Solid State Sciences

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ER -

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

Keywords

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