DOI: 10.1039/d6qo00909c ISSN: 2052-4129
A conceptual density functional theory-based reactivity descriptor for 1,3-dipolar cycloadditions
Chengze Zhou, Jixiang Yang, Youzhi Xu, Genping HuangA reactant-based conceptual density functional theory (CDFT) descriptor, termed the Local Reactivity Matching Index (LRMI), was developed to quantify activation barrier trends in 1,3-dipolar cycloadditions.