【摘要】 采用DFT B3LYP方法和6-311G(d,p)基组研究了3种二氯代丁二烯分子((t,t)-1,4-DCBD,(c,c)-1,4-DCBD,2,3-DCBD)的内旋转.计算结果表明,3种分子发生内旋转的势能曲线具有相同的形状:在势能曲线上有2个能量极小点,分别为s-trans和s-gauche构型;有2个过渡态构型;s-trans构型是能量最低构型.(c,c)-1,4-DCBD的s-trans构型比(t,t-)1,4-DCBD的s-trans构型稳定,与实验结果相符合.更多还原

【Abstract】 Internal rotations in(t,t)-1,4-DCBD(dichlorobutadiene),(c,c)-1,4-DCBD,and 2,3-DCBD molecules are studied by using the DFT B3LYP method in combining with the 6-311G(d,p) basis set.The calculated internal rotation potential energy curves(PECs) for the three molecules have the similar trend: there exist the s-trans and s-gauche minima and the two transition states on the PECs.The s-trans conformers are the lowest energy conformers among all three molecules.The s-trans conformer of(c,c)-1,4-DCBD is predicted to be more stable than that of(t,t)-1,4-DCBD,which is in line with the experimental results.更多还原