Accession Number : ADA180790

Title :   The Nature of the Bonding of CN to Metals and Organic Molecules.

Descriptive Note : Technical rept.,

Corporate Author : IBM ALMADEN RESEARCH CENTER SAN JOSE CA

Personal Author(s) : Nelin,C. J. ; Bagus,P. S. ; Philpott,M. R.

Report Date : MAY 1987

Pagination or Media Count : 30

Abstract : The nature of the bonding of the cyanide ligand to a metal atom and an organic group was examined through a study of the model systems CuCN, CuNC, CH3CN and CH3NC. These particular molecules encompass extremes of bonding. Three properties of the wavefunction are used to characterize the bond: (1) projection of the CN orbitals from the wavefunction of the complete system; (2) the dipole moment as a function of the distance between CH3 or Cu and between CH3 CN; and (3) the energetic preference for the CN orientation. These measures show that the CuCN and CuNC bonding is dominantly ionic while the bonding for CH3CN and CH3NC is dominantly covalent. For the CH3 containing molecules, there is participation of the cyanide 2 pi orbital in the bond; however, it is not involved in the ionic bond with Cu. In all cases considered, there is a large binding energy between CN and CH3 or Cu; CN can form strong bonds that are of either covalent or ionic character. Keywords: Metals, Cyanide, Bonds, Organics, Cyande bond, Electronic structure.

Descriptors :   *CYANIDES, *METALS, *LIGANDS, *ORGANIC RADICALS, *CHEMICAL BONDS, DIPOLE MOMENTS, ATOMS, MODELS, MOLECULES, ORGANIC COMPOUNDS, WAVE FUNCTIONS, NUCLEAR BINDING ENERGY, ORGANIC MATERIALS, COVALENT BONDS, MOLECULAR COMPLEXES, MOLECULAR STRUCTURE, MOLECULAR ORBITALS, METAL COMPLEXES, SYNTHESIS(CHEMISTRY)

Subject Categories : Organic Chemistry

Distribution Statement : APPROVED FOR PUBLIC RELEASE