| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5271441 | Tetrahedron Letters | 2010 | 4 Pages |
Abstract
The atomic charge distributions on each atom of the PAHs were obtained using the CHelpG and MK methods with the optimized structural parameters determined by DFT calculation at the level of BLYP/6-311++G(d,p). By comparing the experimentally obtained oxidation position(s) and the calculated atomic charges on carbon atoms of PAHs, we found that the oxidation reaction mainly occurred at the carbon(s) having the higher atomic charges.
Graphical abstractThese reaction products can be predicted by DFT method.Download full-size image
Related Topics
Physical Sciences and Engineering
Chemistry
Organic Chemistry
Authors
Min-Joo Lee, Byung-Dae Lee,