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Bonding in an Unusual Nickel Carbide

  • Erika E Merschrod , S. Huang Tanga and Roald Hoffmann
Published/Copyright: June 2, 2014
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Zeitschrift für Naturforschung B
From the journal Zeitschrift für Naturforschung B Volume 53 Issue 3

Abstract

The bonding in an unusual nickel carbide polymer network synthesized by Musanke and Jeitschko is analyzed using qualitative, band-structure calculations in the framework of extended Hiickel tight-binding theory. The carbide features infinite, one-dimensional, vertex-sharing chains of Ni squares. Each square is centered by a carbon and flanked by C2 units.

- In this electron-rich polymer, the Ni atoms act as electron acceptors through their s and p orbitals. The orbital interaction schemes reveal that there is little Ni-Ni bonding and essentially no Ni to C2 back-donation. Molecular orbital interaction diagrams of some molecular models are used to describe the bonding in 1∞[Ni3Cs]8-.

We also discuss the stability of the planar building block of the polymer, (CNi4)4- (which resembles planar CH4) with respect to a “tetrahedral” alternative and we do so for the extended 1∞[ Ni3C]4-and 1∞[Ni3C5]8-chains. In each model case the tetrahedral alternative is favored, and there is no sign of stabilization of a crucial CL4 orbital. Such stabilization is partially achieved through bonding to two Ca axial to the C in the center of the Ni4 ring, but it takes the entire inter-chain calcium network to effect the observed stabilization.

Keywords: Carbides; Molecular Orbitals; Electronic Structure; Metal Carbides; Square-Planar Carbon
Received: 1997-11-4
Published Online: 2014-6-2
Published in Print: 1998-3-1

© 1946 – 2014: Verlag der Zeitschrift für Naturforschung

Articles in the same Issue

  1. Enantioselective Catalysis, XVII [1]. Enantioselective Catalytic Hydrogenation of Unfunctionalized Ketones
  2. Isoselenocyanatoborate -Kristallstrukturen von (n-Bu4N)[BH(NCSe)3] und (Ph4P)[B3H7(NCSe)] / Isoselenocyanatoborates -Crystal Structures of (n-Bu4N)[BH(NCSe)3] and (Ph4P)[B3H7(NCSe)]
  3. Redoxreaktionen von Molybdänverbindungen mit Bis(2-salicyliden- aniinophenvl Klisulfid. Kristallstruktur von Salicylaldehyd-2-mercapto- anilato(2-)-triphenylphosphanoxid-dioxomolybdän(VI) Redox / Reactions of Molybdenum Compounds with Bis(2-salicylidene-aminophenyl)disulfide. Crystal Structure of Salicylaldehyde-2-mercaptoanilato(2-)– triphenylphosphaneoxide-dioxo- molybdenum(VI)
  4. Ag+ als Substituent eines Alkalimetalls in Ag2SrMnV2O8 / Ag+ As Substituent Of An Alkaline Metal In Ag2SrMnV2O8
  5. Isolierte trigonale SrO6 – Prismen verknüpfen Kagome-Netze im Strontium-Manganat(IV)-Tellurat(VI): SrMnTeO6 / Kagomé Layers Connected by Isolated Trigonal SrO6 Prisms in the Strontium Manganate(IV) Tellurate(VI): SrMnTeO6 L
  6. Isolierte 1∞[TeO5]-Oktaederketten im Bleitellurat Pb2TeO5 / Isolated 1∞[TeO5] Chains of Octahedra in the Lead Tellurate Pb2TeO5
  7. Zur Kristallchemie der Silber-Mangan-Oxovanadate Ag2BaMnV2O8 und (AgCa2)Mn2(VO4)3 / On the Crystal Chemistry of the Silver Manganese Oxovanadates Ag2BaMnV2O8 and (AgCa2)Mn2(VO4)3
  8. Zur Synthese fluororganischer O-(Trimethylsilyl)-cyanhydrine / Synthesis of Fluoroorganic O-(Trimethylsilyl)Cyanhydrines
  9. Synthesis and Reactions with CO and C2H4 of Cobalt(I) Complexes Containing Trimethylphosphine and Chelating o-Diphenylphosphanyl- phenolate Ligands
  10. Spectrometric pK Determination of Daphnetin, Chlorogenic Acid and Quercetin
  11. Bonding in an Unusual Nickel Carbide
  12. Supersilylverbindungen Der Borgruppenelemente, IV [1]. Supersilylelementhalogenide tBu3SIEX2 Und (tBu3Si)2Ex Mit E = Al, Ga, In: Synthesen, Eigenschaften, Strukturen [2] / Supersilylated Compounds of the Thirteenth Group, IV [I]. Supersilylelement Halides tBu3SIEX2 And (tBu3Si)2Ex with E = Al, Ga, In: Syntheses, Properties, Structures [2]
  13. Solventothermal Synthesis of the Lamellar Selenidostannates(IV) A2Sn4Se9 · H2O (A = Rb, Cs) and Cs2Sn2Se6
  14. Cyclodisilazane in cis-Konformation -eine einfache Synthese / Cyclodisilazanes in cis Conformation -a Facile Synthesis
  15. Untersuchungen zum chemischen Transport von YX3 mit AlX3 und zur Existenz von gasförmigen und festen Komplexen YAl3 X12 (X = Br, I) / Investigations on the Chemical Transport Reaction of YX3 with AlX3 and on the Existence of Gaseous and Solid Complexes YAl3 X12 (X = Br, I) H
  16. Synthesis and Mesomorphic Properties of Polymethylene-α,ω–bis [2-thio- 5-(4',4"n-alcoxybenzoyIoxy)phenyl]-1,3,4-oxadiazole
  17. Syntheses and Structures of Cyclopentadienyl Arsenic (III) Compounds Part IIIa: Tetraisopropylcyclopentadienyl Arsenic (III) Dibromide and Tetraisopropyl- cyclopentadienyl Arsenic (III) Diiodide (TipCpAsBr2, TipCpAsI2)
  18. Kristallstruktur von [Mo(Co)3(Ncme)(Srbu)]2 / Crystal Structure of [Mo(CO)3(NCMe)(S'Bu)]2
  19. The Molecular Structures and Conformational Preferences of Bis(dimethylstibyl)-Sulfane and -Tellurane, E(SbMe2)2, E = S or Te, Me = CH3, by Density Functional Theory Calculations and Gas Electron Diffraction
  20. Experimental and Computational Studies on Aminoguanidine Free Base, Monocation and Dication. Part III: Proton Affinities of Guanidine, Aminoguanidine and Glyoxal Bis(amidinohydrazone)
  21. Reaction of 9-Borabicyclo[3.3.1]nonane with N-Trimethylsilylamines – Cleavage of the N–Si or N–H Bond
https://doi.org/10.1515/znb-1998-0311
Keywords for this article
Carbides; Molecular Orbitals; Electronic Structure; Metal Carbides; Square-Planar Carbon

Articles in the same Issue

  1. Enantioselective Catalysis, XVII [1]. Enantioselective Catalytic Hydrogenation of Unfunctionalized Ketones
  2. Isoselenocyanatoborate -Kristallstrukturen von (n-Bu4N)[BH(NCSe)3] und (Ph4P)[B3H7(NCSe)] / Isoselenocyanatoborates -Crystal Structures of (n-Bu4N)[BH(NCSe)3] and (Ph4P)[B3H7(NCSe)]
  3. Redoxreaktionen von Molybdänverbindungen mit Bis(2-salicyliden- aniinophenvl Klisulfid. Kristallstruktur von Salicylaldehyd-2-mercapto- anilato(2-)-triphenylphosphanoxid-dioxomolybdän(VI) Redox / Reactions of Molybdenum Compounds with Bis(2-salicylidene-aminophenyl)disulfide. Crystal Structure of Salicylaldehyde-2-mercaptoanilato(2-)– triphenylphosphaneoxide-dioxo- molybdenum(VI)
  4. Ag+ als Substituent eines Alkalimetalls in Ag2SrMnV2O8 / Ag+ As Substituent Of An Alkaline Metal In Ag2SrMnV2O8
  5. Isolierte trigonale SrO6 – Prismen verknüpfen Kagome-Netze im Strontium-Manganat(IV)-Tellurat(VI): SrMnTeO6 / Kagomé Layers Connected by Isolated Trigonal SrO6 Prisms in the Strontium Manganate(IV) Tellurate(VI): SrMnTeO6 L
  6. Isolierte 1∞[TeO5]-Oktaederketten im Bleitellurat Pb2TeO5 / Isolated 1∞[TeO5] Chains of Octahedra in the Lead Tellurate Pb2TeO5
  7. Zur Kristallchemie der Silber-Mangan-Oxovanadate Ag2BaMnV2O8 und (AgCa2)Mn2(VO4)3 / On the Crystal Chemistry of the Silver Manganese Oxovanadates Ag2BaMnV2O8 and (AgCa2)Mn2(VO4)3
  8. Zur Synthese fluororganischer O-(Trimethylsilyl)-cyanhydrine / Synthesis of Fluoroorganic O-(Trimethylsilyl)Cyanhydrines
  9. Synthesis and Reactions with CO and C2H4 of Cobalt(I) Complexes Containing Trimethylphosphine and Chelating o-Diphenylphosphanyl- phenolate Ligands
  10. Spectrometric pK Determination of Daphnetin, Chlorogenic Acid and Quercetin
  11. Bonding in an Unusual Nickel Carbide
  12. Supersilylverbindungen Der Borgruppenelemente, IV [1]. Supersilylelementhalogenide tBu3SIEX2 Und (tBu3Si)2Ex Mit E = Al, Ga, In: Synthesen, Eigenschaften, Strukturen [2] / Supersilylated Compounds of the Thirteenth Group, IV [I]. Supersilylelement Halides tBu3SIEX2 And (tBu3Si)2Ex with E = Al, Ga, In: Syntheses, Properties, Structures [2]
  13. Solventothermal Synthesis of the Lamellar Selenidostannates(IV) A2Sn4Se9 · H2O (A = Rb, Cs) and Cs2Sn2Se6
  14. Cyclodisilazane in cis-Konformation -eine einfache Synthese / Cyclodisilazanes in cis Conformation -a Facile Synthesis
  15. Untersuchungen zum chemischen Transport von YX3 mit AlX3 und zur Existenz von gasförmigen und festen Komplexen YAl3 X12 (X = Br, I) / Investigations on the Chemical Transport Reaction of YX3 with AlX3 and on the Existence of Gaseous and Solid Complexes YAl3 X12 (X = Br, I) H
  16. Synthesis and Mesomorphic Properties of Polymethylene-α,ω–bis [2-thio- 5-(4',4"n-alcoxybenzoyIoxy)phenyl]-1,3,4-oxadiazole
  17. Syntheses and Structures of Cyclopentadienyl Arsenic (III) Compounds Part IIIa: Tetraisopropylcyclopentadienyl Arsenic (III) Dibromide and Tetraisopropyl- cyclopentadienyl Arsenic (III) Diiodide (TipCpAsBr2, TipCpAsI2)
  18. Kristallstruktur von [Mo(Co)3(Ncme)(Srbu)]2 / Crystal Structure of [Mo(CO)3(NCMe)(S'Bu)]2
  19. The Molecular Structures and Conformational Preferences of Bis(dimethylstibyl)-Sulfane and -Tellurane, E(SbMe2)2, E = S or Te, Me = CH3, by Density Functional Theory Calculations and Gas Electron Diffraction
  20. Experimental and Computational Studies on Aminoguanidine Free Base, Monocation and Dication. Part III: Proton Affinities of Guanidine, Aminoguanidine and Glyoxal Bis(amidinohydrazone)
  21. Reaction of 9-Borabicyclo[3.3.1]nonane with N-Trimethylsilylamines – Cleavage of the N–Si or N–H Bond
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