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Computational study of supramolecular bis-porphyrin 'molecular tweezers'

Journal Article


Abstract


  • A computational study of a series of space sepd. bis-porphyrin \"mol. tweezers\" using semiempirical (AM1) and DFT (B3LYP and PBE1PBE) methods has been carried out. It was found that polynorbornane bis-porphyrin systems are significantly less rigid than previously thought. The variation of the metal-metal sepn. distance between the two porphyrin centers does not cause a significant energy change thus enabling these mols. to easily adjust to the optimal coordination distance required for complexation by various bidentate 4-pyridyl ligands inside the cavity of these \"tweezers\". [on SciFinder (R)]

Authors


  •   Margetic, Davor (external author)
  •   Warrener, Ronald N. (external author)
  •   Butler, Douglas N. (external author)
  •   Officer, David L.

Publication Date


  • 2007

Citation


  • Margetic, D., Warrener, R. N., Butler, D. & Officer, D. L. (2007). Computational study of supramolecular bis-porphyrin 'molecular tweezers'. Theoretical Chemistry Accounts: theory, computation and modeling, 117 (2), 239-245.

Scopus Eid


  • 2-s2.0-33846619117

Ro Metadata Url


  • http://ro.uow.edu.au/scipapers/3367

Number Of Pages


  • 6

Start Page


  • 239

End Page


  • 245

Volume


  • 117

Issue


  • 2

Abstract


  • A computational study of a series of space sepd. bis-porphyrin \"mol. tweezers\" using semiempirical (AM1) and DFT (B3LYP and PBE1PBE) methods has been carried out. It was found that polynorbornane bis-porphyrin systems are significantly less rigid than previously thought. The variation of the metal-metal sepn. distance between the two porphyrin centers does not cause a significant energy change thus enabling these mols. to easily adjust to the optimal coordination distance required for complexation by various bidentate 4-pyridyl ligands inside the cavity of these \"tweezers\". [on SciFinder (R)]

Authors


  •   Margetic, Davor (external author)
  •   Warrener, Ronald N. (external author)
  •   Butler, Douglas N. (external author)
  •   Officer, David L.

Publication Date


  • 2007

Citation


  • Margetic, D., Warrener, R. N., Butler, D. & Officer, D. L. (2007). Computational study of supramolecular bis-porphyrin 'molecular tweezers'. Theoretical Chemistry Accounts: theory, computation and modeling, 117 (2), 239-245.

Scopus Eid


  • 2-s2.0-33846619117

Ro Metadata Url


  • http://ro.uow.edu.au/scipapers/3367

Number Of Pages


  • 6

Start Page


  • 239

End Page


  • 245

Volume


  • 117

Issue


  • 2