The mobility and rearrangement of the C4H7+ system over Chabazite were studied using ab initio molecular dynamics. The results indicated the high mobility of the cations, which can rearrange within picosecond time intervals. Experimental studies of nucleophilic substitution supported the theoretical findings.
研究人员使用 ab initio 分子动力学方法研究了
C4H7+ 系统在 Chabazite 上的迁移率和重排。结果表明,阳离子具有很高的迁移率,可在皮秒级的时间间隔内重新排列。亲核置换的实验研究支持了这一理论发现。