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A computational study of a novel seven-membered cyclic diyne and its cobalt–carbonyl complex

Authors
Journal
Journal of Molecular Structure THEOCHEM
0166-1280
Publisher
Elsevier
Publication Date
Volume
909
Identifiers
DOI: 10.1016/j.theochem.2009.06.003
Keywords
  • Carbocycle
  • Diyne
  • Cobalt Complex
  • Organometallic
Disciplines
  • Chemistry
  • Physics

Abstract

Abstract The relative thermodynamic stability of a novel seven-membered cyclic diyne and a strain-free isomer of the diyne was assessed using density functional theory (DFT) at the B3LYP/6-31G(d) level of theory. The computed optimized structure, IR harmonic vibrational frequencies, NMR chemical shifts and TD-DFT properties of the cyclic diyne, which has not been isolated experimentally, were compared with the corresponding structure and properties of a dicobalt–carbonyl coordinated complex of the diyne, which has been previously synthesized and characterized experimentally.

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