首页 | 本学科首页   官方微博 | 高级检索  
     


A simple alternative to the pseudo‐π method
Abstract:In this work, we introduce an approximate method for the multicenter index calculation that is very simple in implementation and has the same computational cost as the pseudo‐π approach. In contrast to the latter, however, the newly proposed method does not require additional single‐point calculations and is capable of quantifying multicenter electron sharing in aromatic rings containing heteroatoms and transition metals.
Keywords:aromaticity  electron delocalization    ckel method  multicenter index  pseudo‐π   method
设为首页 | 免责声明 | 关于勤云 | 加入收藏

Copyright©北京勤云科技发展有限公司  京ICP备09084417号