Structure, Bonding, and Reactivity of the Organometallic 1,3,2,4-Dithiadiazole Complex CpCOS2N2

J van Droogenbroeck, C van Alsenoy, SM Aucott, John Derek Woollins, AD Hunter, F Blockhuys

Research output: Contribution to journalArticlepeer-review

16 Citations (Scopus)

Abstract

The bonding and spectroscopic properties of 5-(eta(5)-cyclopentadienyl)-5-cobalta-1,3,2,4-dithiadiazole (i.e., a structure having a Co-N-S-N-S five-membered ring, abbreviated CpCoS2N2) have been studied, based on the results of theoretical calculations at the DFT/ B3LYP level with the 6-311+G* basis set and on a redetermination of the single-crystal structure and experimental NMR spectra. A description of the bonding is provided based on a combination of geometrical data, electron densities, bond orders, and valencies, and a critical evaluation of the aromaticity of the compound is given based on several aromaticity criteria. In addition, a dipole analysis is performed and the reactive sites in this complex are located by means of atomic charges, molecular electrostatic potentials, Fukui functions, and local softnesses.

Original languageEnglish
Pages (from-to)1004-1011
Number of pages8
JournalOrganometallics
Volume24
DOIs
Publication statusPublished - 28 Feb 2005

Keywords

  • AB-INITIO CALCULATION
  • COBALTADITHIOLENE COMPLEXES
  • ELECTROCHEMICAL-BEHAVIOR
  • FORCE CONSTANTS
  • ROESKYS KETONE
  • DENSITY
  • AROMATICITY
  • GEOMETRIES
  • SPECTRA
  • CHARGES

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