Home DFT Calculations of the Structures and IR Frequencies of the Anionic Fulminate Complexes [Co(CNO)6]3-, [Ni(CNO)4]2-, [Zn(CNO)4]2-, [Pt(CNO)4]2-, [Au(CNO)2]- and [Hg(CNO)4]2-
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DFT Calculations of the Structures and IR Frequencies of the Anionic Fulminate Complexes [Co(CNO)6]3-, [Ni(CNO)4]2-, [Zn(CNO)4]2-, [Pt(CNO)4]2-, [Au(CNO)2]- and [Hg(CNO)4]2-

  • Wolfgang Beck and Thomas M. Klapötke EMAIL logo
Published/Copyright: June 2, 2014
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Zeitschrift für Naturforschung B
From the journal Zeitschrift für Naturforschung B Volume 56 Issue 12

Abstract

The structural parameters and IR frequencies of the following anionic fulminate complexes were computed at the density functional BPW91 level of theory using a 6-31++G(2d) basis for C, N, O, Co, Ni, and Zn and quasi-relativistic ECP60MWB core potentials for Pt, Au and Hg:

[Co(CNO)6]3- (Oh), [Ni(CNO)4]2-(D4h),

[Zn(CNO)4]2- (Td), [Pt(CNO4]2-(D4h),

[Au(CNO)2]- (Dxh) and [Hg(CNO)4]2-(Td). The structures were optimised within the symmetries stated above and were found to represent true minima (number of imaginary frequencies, NIMAG = 0). The agreement between the calcu­ lated structural parameters and characteristic asymmetric and symmetric CNO stretching fre­ quencies is very good for all complexes.

Received: 2001-10-16
Published Online: 2014-6-2
Published in Print: 2001-12-1

© 1946 – 2014: Verlag der Zeitschrift für Naturforschung

Articles in the same Issue

  1. Neue Oxogermanate(IV) der schweren Alkalimetalle. Synthesen und Kristallstrukturen/New Oxogermanates(IV) of the Heavy Alkaline Metals. Preparation and Crystal Structure
  2. Thiolate Complexes of Gold(I) Based on a Tris(phosphine) Support
  3. New Coordination Compounds Derived from Nitrone Ligands: Copper(II) Complexes with 8-Hydroxyquinoline-2-carbaldehyde- and Pyridine-2-carbaldehyde-N-methylnitrones
  4. Metallkomplexe mit biologisch wichtigen Liganden, CXL. Halbsandwich-Komplexe von Ruthenium(II), Rhodium(III), Iridium(III) sowie Palladium(II)-und Platin(II)-Komplexe mit N,O-Chelaten von Fluor-und Thiophen-haltigen α-Aminosäuren/Metal Complexes of Biologically Important Ligands, CXL. Halfsandwich Complexes of Ruthenium(II), Rhodium(III), Iridium(III) and Palladium(II), Platinum(II) Complexes with N, O-Chelates of Fluorine and Thiophene Containing α-Amino Acids
  5. Ternary Rare Earth and Uranium Nickel Arsenides Ln2NiAs2 (Ln = Tb -Yb), LnNiAs (Ln = La -Nd, Sm, Gd, Dy -Yb), and UNiAs
  6. Borane Activators for Nickel Catalysts for Olefin Polymerization
  7. Carbonyl(diphenylcyclopentadienyl)-und Carbonyl(tetraphenylcyclopentadienyl)rhodium(I) Komplexe/Carbonyl(diphenylcyclopentadienyl)-and Carbonyl(tetraphenylcyclopentadienyl)rhodium(I) Complexes
  8. Synthesis, Characterization and Molecular Structure of 2-Pyridyl-formamide N(4)-Dimethylthiosemicarbazone and Some Five-Coordinated Zinc(II) and Cadmium(II) Complexes
  9. Effect of a Thermal Treatment on the Activity of Carbon-Supported Pt, Pt+W and Pt+Mo Electrocatalysts for Methanol Oxidation Reactions
  10. The Synthesis and Crystal Structure of a Dinuclear μ-Pyrazolato-N,N'-Bridged Dinickel(II) Complex of 1,3-Bis(2-hydroxy-4-methoxybenzylideneamino)propan-2-ol
  11. Improved Synthetic Route to Unsymmetrically Substituted Phosphinimino-phosphonium Salts. Crystal Structure of Tri-n-butyl- [tris(diethylamino)phosphinimino]phosphonium Chloride
  12. Na2ZrSe3, ein neues Chalcogenometallat(IV) mit Schichtstruktur/Na2ZrSe3, a New Chalcogenometallate(IV) with a Layered Structure
  13. Bildung und Struktur von Tris(diphenylstibino)amin/Formation and Structure of Tris(diphenylstibino)amine
  14. Synthese und Struktur oxoverbrückter, M(CO)5 geschützter Hexa-Germanium-Käfigverbindungen /Synthesis and Structure of Oxo-Bridged, M (CO)5 Protected Hexagermanium Cage Compounds
  15. The Gold Sulfates MAu(S04)2 (M = Na, K, Rb)
  16. CD-Spectroscopic Investigations for the Determination of the Absolute Configuration of (4R,6S,7S)-Serricomin
  17. Electrolysis of Tetrakis(4-N,N-dimethylammophenyl)methane -Fragmentation of a Tetraarylmethane under Oxidative Conditions
  18. The Chemical Evolution of a Nitrogenase Model, XXIY. Correlational Analysis of Effects of Organic Acids on in vitro MoFe-Protein Substrate Reduction Activities
  19. Elektrostatische Aktivierung der SNAr-Reaktivität durch Sulfonyloniosubstituenten/Electrostatic Activation of SNAr-Reactivity by Sulfonylonio Substituents
  20. Formation and Crystal Structure of Polymeric (MeTeCl3)n
  21. N-Ferrocenyl Amines Bearing Boryl and Silyl Substituents at the Nitrogen Atom, Studied by 57Fe NMR Spectroscopy
  22. DFT Calculations of the Structures and IR Frequencies of the Anionic Fulminate Complexes [Co(CNO)6]3-, [Ni(CNO)4]2-, [Zn(CNO)4]2-, [Pt(CNO)4]2-, [Au(CNO)2]- and [Hg(CNO)4]2-
  23. Authors Index
https://doi.org/10.1515/znb-2001-1222

Articles in the same Issue

  1. Neue Oxogermanate(IV) der schweren Alkalimetalle. Synthesen und Kristallstrukturen/New Oxogermanates(IV) of the Heavy Alkaline Metals. Preparation and Crystal Structure
  2. Thiolate Complexes of Gold(I) Based on a Tris(phosphine) Support
  3. New Coordination Compounds Derived from Nitrone Ligands: Copper(II) Complexes with 8-Hydroxyquinoline-2-carbaldehyde- and Pyridine-2-carbaldehyde-N-methylnitrones
  4. Metallkomplexe mit biologisch wichtigen Liganden, CXL. Halbsandwich-Komplexe von Ruthenium(II), Rhodium(III), Iridium(III) sowie Palladium(II)-und Platin(II)-Komplexe mit N,O-Chelaten von Fluor-und Thiophen-haltigen α-Aminosäuren/Metal Complexes of Biologically Important Ligands, CXL. Halfsandwich Complexes of Ruthenium(II), Rhodium(III), Iridium(III) and Palladium(II), Platinum(II) Complexes with N, O-Chelates of Fluorine and Thiophene Containing α-Amino Acids
  5. Ternary Rare Earth and Uranium Nickel Arsenides Ln2NiAs2 (Ln = Tb -Yb), LnNiAs (Ln = La -Nd, Sm, Gd, Dy -Yb), and UNiAs
  6. Borane Activators for Nickel Catalysts for Olefin Polymerization
  7. Carbonyl(diphenylcyclopentadienyl)-und Carbonyl(tetraphenylcyclopentadienyl)rhodium(I) Komplexe/Carbonyl(diphenylcyclopentadienyl)-and Carbonyl(tetraphenylcyclopentadienyl)rhodium(I) Complexes
  8. Synthesis, Characterization and Molecular Structure of 2-Pyridyl-formamide N(4)-Dimethylthiosemicarbazone and Some Five-Coordinated Zinc(II) and Cadmium(II) Complexes
  9. Effect of a Thermal Treatment on the Activity of Carbon-Supported Pt, Pt+W and Pt+Mo Electrocatalysts for Methanol Oxidation Reactions
  10. The Synthesis and Crystal Structure of a Dinuclear μ-Pyrazolato-N,N'-Bridged Dinickel(II) Complex of 1,3-Bis(2-hydroxy-4-methoxybenzylideneamino)propan-2-ol
  11. Improved Synthetic Route to Unsymmetrically Substituted Phosphinimino-phosphonium Salts. Crystal Structure of Tri-n-butyl- [tris(diethylamino)phosphinimino]phosphonium Chloride
  12. Na2ZrSe3, ein neues Chalcogenometallat(IV) mit Schichtstruktur/Na2ZrSe3, a New Chalcogenometallate(IV) with a Layered Structure
  13. Bildung und Struktur von Tris(diphenylstibino)amin/Formation and Structure of Tris(diphenylstibino)amine
  14. Synthese und Struktur oxoverbrückter, M(CO)5 geschützter Hexa-Germanium-Käfigverbindungen /Synthesis and Structure of Oxo-Bridged, M (CO)5 Protected Hexagermanium Cage Compounds
  15. The Gold Sulfates MAu(S04)2 (M = Na, K, Rb)
  16. CD-Spectroscopic Investigations for the Determination of the Absolute Configuration of (4R,6S,7S)-Serricomin
  17. Electrolysis of Tetrakis(4-N,N-dimethylammophenyl)methane -Fragmentation of a Tetraarylmethane under Oxidative Conditions
  18. The Chemical Evolution of a Nitrogenase Model, XXIY. Correlational Analysis of Effects of Organic Acids on in vitro MoFe-Protein Substrate Reduction Activities
  19. Elektrostatische Aktivierung der SNAr-Reaktivität durch Sulfonyloniosubstituenten/Electrostatic Activation of SNAr-Reactivity by Sulfonylonio Substituents
  20. Formation and Crystal Structure of Polymeric (MeTeCl3)n
  21. N-Ferrocenyl Amines Bearing Boryl and Silyl Substituents at the Nitrogen Atom, Studied by 57Fe NMR Spectroscopy
  22. DFT Calculations of the Structures and IR Frequencies of the Anionic Fulminate Complexes [Co(CNO)6]3-, [Ni(CNO)4]2-, [Zn(CNO)4]2-, [Pt(CNO)4]2-, [Au(CNO)2]- and [Hg(CNO)4]2-
  23. Authors Index
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