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5. Density functional theory studies of the Oxygenation mechanism of the Alanine-Co(Ⅱ)-Pyridine Complex

Density functional theory studies of the Oxygenation mechanism of the Alanine-Co(Ⅱ)-Pyridine Complex

来源 :第十三届全国量子化学会议 | 被引量 : 0次 | 上传用户：umum78

【摘 要】

：

　　The geometry optimizations, electronic properties and the frontier molecular orbitals of the Ala(alanine)-Co(Ⅱ)-Py(pyridine) complexes oxygenation process

【作 者】

：

ZHOU Ke YUE Fan WEN Hong Mei WANG Jide 

【机 构】

：

Key Laboratory of Oil and Gas Fine Chemicals, Ministry of Education & Xinjiang Uygur Autonomous Regi

【出 处】

：

第十三届全国量子化学会议

【发表日期】

：

2017年期

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论文部分内容阅读

　　The geometry optimizations, electronic properties and the frontier molecular orbitals of the Ala(alanine)-Co(Ⅱ)-Py(pyridine) complexes oxygenation process are carried out, using the density functional theory(DFT) at the B3LYP//LanL2DZ/6-31G(d) level.

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