Li Laicai, Mao Shuang, Tang Zuohua. Theoretical Study on Medicine Mechanism of Three Monocycle-β-lactam System[J]. Chinese Journal of Chemical Physics , 2000, 13(1): 61-65. doi: 10.1088/1674-0068/13/1/61-65
Citation: Li Laicai, Mao Shuang, Tang Zuohua. Theoretical Study on Medicine Mechanism of Three Monocycle-β-lactam System[J]. Chinese Journal of Chemical Physics , 2000, 13(1): 61-65. doi: 10.1088/1674-0068/13/1/61-65

Theoretical Study on Medicine Mechanism of Three Monocycle-β-lactam System

doi: 10.1088/1674-0068/13/1/61-65
Funds:  Projected supported by Provincial Youth Science Foundation.
  • Received Date: 1999-02-01
  • The reaction of three monocycle-β-lactam and OH- have been studied by the method of AM1 in MOPAC program.The available mechanism has been obtained.Calculation results show that there is charge transfer in the active four-numbered cycle during reaction,both the negative charge of N atom and the positive charge of C atom on acyl-amine bond increase,it is useful to nuclephilic reaction.By calculating active energy,it has been learned that the active energy of three compounds is small,which is indicated that it is profitable for the reaction in base condition.At the same time,the certain relationship between the active energy and the activity of compoundshas been shown:the smaller the active energy,the stronger the organism activity of compounds.
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Theoretical Study on Medicine Mechanism of Three Monocycle-β-lactam System

doi: 10.1088/1674-0068/13/1/61-65
Funds:  Projected supported by Provincial Youth Science Foundation.

Abstract: The reaction of three monocycle-β-lactam and OH- have been studied by the method of AM1 in MOPAC program.The available mechanism has been obtained.Calculation results show that there is charge transfer in the active four-numbered cycle during reaction,both the negative charge of N atom and the positive charge of C atom on acyl-amine bond increase,it is useful to nuclephilic reaction.By calculating active energy,it has been learned that the active energy of three compounds is small,which is indicated that it is profitable for the reaction in base condition.At the same time,the certain relationship between the active energy and the activity of compoundshas been shown:the smaller the active energy,the stronger the organism activity of compounds.

Li Laicai, Mao Shuang, Tang Zuohua. Theoretical Study on Medicine Mechanism of Three Monocycle-β-lactam System[J]. Chinese Journal of Chemical Physics , 2000, 13(1): 61-65. doi: 10.1088/1674-0068/13/1/61-65
Citation: Li Laicai, Mao Shuang, Tang Zuohua. Theoretical Study on Medicine Mechanism of Three Monocycle-β-lactam System[J]. Chinese Journal of Chemical Physics , 2000, 13(1): 61-65. doi: 10.1088/1674-0068/13/1/61-65

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