MDMA分子结构与性质的密度泛函理论研究

使用密度泛函理论B3LYP方法，分别在6-31G^＊和6—31＋G^＊基组水平上对摇斗丸MDMA分子的结构与性质进行理论计算研究。计算结果表明：稳定结构中氧原子与苯环上两个碳原子以及亚甲二氧基中碳原子形成对称的平面五元环，且与苯环基本处于一个平面。在此基础上使用密度泛函理论方法计算了分子第一激发态的电子垂直跃迁能，得到最大吸收波λmax。

Study on DFT of the Structure and Property of MDMA Molecule

The theoretical calculation and study of the structure and property of the MDMA molecule are made by means of the density functional theory B3LYP method based on 6-31G~* and 6-31+G~* basis sets.The calculated results show that in the stable structure,the two Oxygen atoms and the two Carbon atoms in the benzene ring as well as the Carbon atom in the methylenedioxy group form a symmetrical plane five-member ring,and the benzene ring are basically in a plane.Based on this,the first excited state electronic vertical leaping energy are calculated using the density functional theory and the max.absorption wave length is obtained.