Chem. J. Chinese Universities ›› 1994, Vol. 15 ›› Issue (6): 903.

• Articles • Previous Articles     Next Articles

Quantum-Chemical Calculation Studies on Model Oxyheme(Ⅰ)─Oxygen Geometry and Hydrogen Bond

LIN Da-Wei, WANG Zhi-Zhong   

  1. Institute of Theoretical Chemistry and National Key Laboratory of Computational Theoretical Chemistry, Jilin University, Changchun, 130023
  • Received:1993-05-29 Revised:1994-04-10 Online:1994-06-24 Published:1994-06-24

Abstract: In this paper the CNDO/2 method was used to investigate the bonding between dioxygen and Fe-porphyrin in oxyheme.Optimized Fe-O2 complexing geometry is in good agreement with experimental results.At the same time, the hydrogen bond between oxymyoglobin and distal histidine E7 is studied and the liydrogen bond energy 10.5kJ/mol is obtained.For comparison the Fe-COcomplexing geometry is also studied and the result is coincided with experimental measurement.

Key words: Oxyheme, Electronic structure, Fe-O2 geometry, Hydrogen bond

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