| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5383541 | Chemical Physics Letters | 2012 | 6 Pages |
Abstract
⺠A strong linear correlation MEP and basicity for 14 heterocyclic aromatic amines. ⺠A theoretical justification using density functional reactivity theory. ⺠We predict that the proton prefers to bind with the basic atom with the lowest MEP. ⺠The equivalence of MEP and natural atomic orbital was confirmed for these systems. ⺠Our results were valid with different density functionals and different basis sets.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Ying Huang, Lianghong Liu, Shubin Liu,