Medicinal Chemistry

Dr, Department of Chemistry, Columbia University, New York, New York 10027, USA

Publications

• Research Article   
  The Electronic Structure and Mechanism of the Adenosylcobalamin-Dependent Bio-Processes as Determined by the MCSCF Method
  Author(s): Tudor Spataru*
  
  The CASSCF geometry optimization of the adenosylcobalamin cofactor dependent processes common models with 12 orbitals and 12 electrons in the active space has been performed. The MCSCF geometry optimization shows a strong HOMO-LUMO coupling during the CASSCF orbitals mixing process. The HOMO-LUMO coupling causes an electronic density transfer from the HOMO, which at the beginning of the optimization process is constituted from the substrate atoms orbitals, to the LUMO, which is constituted from the adenosylco(III)balamin structure atomic orbitals. The Co-C bond cleavage reaction is starting from the beginning of the geometry optimization process due to the intermolecular transferred electronic density from the substrates to the adenosylco(III)balamin cofactor compound. Then, the HOMO and LUMO of the calculated models are converting into a bonding and an antibonding.. Read More»
  DOI: 10.37421/2161-0444.2021.11.595

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