Based on the frontier orbital characters and charge distributions the electronic structures of these compounds are discussed.
从前线轨道特征、电荷分布等与自由卟啉对比讨论了杂原子取代卟啉的电子结构。
The active atoms and bonds of reaction were provided by frontier molecular orbital theory.
用前线分子轨道理论分析了反应的活性原子和活性键。
This paper suggests frontier orbital energies as criterion of the dynamic stability.
本文建议用前线分子轨道能量作为分子动力学稳定性判据。
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