CAJ | 학술논문

使用基于密度泛函理论 B3LYP/6-31+ g (d ,p )水平上的计算,研究孤立条件下的α-丙氨酸分子手性转变过程.通过寻找包括过渡态和中间体的反应过程各极值点结构,绘制完整的α-丙氨酸分子手性转变路径反应势能面,并分析各极值点的几何和电子结构特性.结果表明：S 型α-丙氨酸分子手性碳上的氢原子以羧基上的氧原子为桥梁,转移至手性碳原子的另一侧,实现了从 S 型到R 型α-丙氨酸分子的手性转变；该路径有1个中间体和2个过渡态,最大的反应能垒为326.6 kJ/mol,来源于第一个过渡态 TS1.
사용기우밀도범함이론 B3LYP/6-31+ g (d ,p )수평상적계산,연구고립조건하적α-병안산분자수성전변과정.통과심조포괄과도태화중간체적반응과정각겁치점결구,회제완정적α-병안산분자수성전변로경반응세능면,병분석각겁치점적궤하화전자결구특성.결과표명：S 형α-병안산분자수성탄상적경원자이최기상적양원자위교량,전이지수성탄원자적령일측,실현료종 S 형도R 형α-병안산분자적수성전변；해로경유1개중간체화2개과도태,최대적반응능루위326.6 kJ/mol,래원우제일개과도태 TS1.
Using density functional theory at the level of B3LYP/6-31 +g(d ,p ),we investigated the chiral transition process of the isolatedα-alanine molecule.Further more,a complete chiral transition path reaction potential energy surface was drawn by looking for the extreme value point structures including the transition state and intermediate,and the geometry and electronic structure properties of extreme value points were also analyzed.The results show that the hydrogen atom on the chiral carbon atom of S-α-alanine molecule can transfer to the other side of the carbon atom via the oxygen atoms of carboxyl atoms as a bridge,to achieve the chiral transition ofα-alanine molecule from S-type to R-type.On this path there is one intermediate and two transition states.The biggest reaction energy barrier is 326.6 kJ/mol derived from the first transition state TS1.