| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 7809144 | Journal of Molecular Structure | 2018 | 6 Pages |
Abstract
A natural orbital energy index (NOEI) based on Ï orbital energy is introduced. It is sensitive to Ï-electron localization. NOEI may be combined with the nucleus independent chemical shift, to help us better describe the Ï-electron delocalization and localization, and understand the nature of the proton transfer.143
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Organic Chemistry
Authors
Hongliang Peng, Pengru Huang, Pinggui Yi, Fen Xu, Lixian Sun,