Highest occupied molecular orbital energy (Ehomo) of frontier molecular orbital (FMO), molecular connecticity (nXv) indices and partition coefficients (Kow) of organic chemicals were used to study the structure and activity of some new oximido compounds.
英
美
- 以有機肟類(lèi)化合物為研究對象，利用分子前沿軌道能和分子連接性指數等參數為分子表征因子，對肟類(lèi)化合物的急性生物毒性進(jìn)行定量結果一活性相關(guān)預測。
