Theoretical calculations on the tautomerization of five tetrazole derivatives are performed with MNDO MO method.
运用MNDOMO法对五种四唑衍生物的互变异构反应进行了理论计算。
The ester exchange reaction on phosphorus of N-phosphorylhistidine with primary alcohol has been studied by MNDO method.
用MNDO方法对磷酰化组氨酸磷上酯交换反应侧链咪唑基所参与的六配位磷机理进行了研究。
Study on the quantum chemical calculations is performed by means of MNDO method on VAX8350 computer for rubescensine A and its acetylate derivative.
本文用MNDO方法在VAX8350计算机上对冬凌草甲素及其乙酰衍生物进行了量子化学计算研究。
The reaction pathways of 1,2-hydrogen migration isomerization on the potential energy face have been calculated by the quantum chemistry, MNDO method.
采用量子化学MNDO法，计算了氟代甲酰胺和N—氟代甲酰胺的1，2—氢迁移异构化反应势能面上的反应路径。
Semiempirical calculations at the MNDO level were performed on nitroaromatic compounds to obtain fully optimized geometries and electronic structures.
对硝基芳烃类衍生物进行半经验分析轨道MNDO计算，求得全优化几何构型和电子结构。
Using quantum mechanics MNDO program and molecular mechanics MMP2 program, we determined some unknown molecular mechanical parameters in sulfonamide compounds.
应用量子化学MNDO程序及分子力学MMP2程序，确定了一些未知磺酰胺类常咯啉的分子力学参数。
The complete force fields of the cis and trans isomers are determined by the method of determining force field combining model potential function method with MNDO method.
将模型势函法和MNDO方法结合起来，得到了顺、反甲酸分子的完整力场。
The complete force fields of the cis and trans isomers are determined by the method of determining force field combining model potential function method with MNDO method.
将模型势函法和MNDO方法结合起来，得到了顺、反甲酸分子的完整力场。
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