CAJ | 학술논문

使用从头算的 HF 方法，采用6-31G（d）基组，优化了 S 与 R 型α-丙氨酸分子的分子几何，计算了优化构型下的电子结构。依据优化后的构型，对α-丙氨酸分子对映体进行了手性转变可能路径的分析。首先，在HF/6-31G（d）水平下进行了手性转变过程的过渡态探索与中间体的几何构型优化，找到了手性转变的可能路径，并得到了反应能垒；而后，又在 HF/6-31G（d）水平下对过渡态进行了 IRC 计算，验证了过渡态的可靠性。
사용종두산적 HF 방법，채용6-31G（d）기조，우화료 S 여 R 형α-병안산분자적분자궤하，계산료우화구형하적전자결구。의거우화후적구형，대α-병안산분자대영체진행료수성전변가능로경적분석。수선，재HF/6-31G（d）수평하진행료수성전변과정적과도태탐색여중간체적궤하구형우화，조도료수성전변적가능로경，병득도료반응능루；이후，우재 HF/6-31G（d）수평하대과도태진행료 IRC 계산，험증료과도태적가고성。
By using the HF method based on ab initio,using 6-31G( d)basis set,the molecular geometry possible configuration of S type and R type α alanine molecules was optimized. The electronic structure of the optimized geometries was calculated. According to the optimized configuration,the possible path of chiral transformation was analyzed for α-alanine molecular enantiomers. First,in the HF/ 6-31G(d)level,the transition state of chiral transition process was explored and the geometries of inter mediates were optimized. The possible path of chiral transition was found. And the energy barrier of the reaction was obtained. Then,in the HF/ 6-31G (d)level,the transition state was calculated using IRC. The reliability of the transition state was verified.