运用分子轨道理论考察甲酚的生物降解特性
TO STUDY BIODEGRADATION PROPERTIES OF CRESOL WITHMOLECULAR ORBIT THEORY
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摘要: 运用分子轨道理论考察了甲酚同分异构体的生物降解特性。计算出最高占据轨道(HOMO)能量的大小,反映了甲酚同分异构体生物降解反应的难易程度,且结论与事实相符合。Abstract: We studied the biodegradation properties of cresol s isomers with Molecular Orbit Theory. The calculated values of HOMO energy accorded with the fact that of the three isomers, paracresol could be biodegradated easily while metacresol more difficult.
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Key words:
- HOMO energy /
- cresol /
- biodegradation
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