| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 7668605 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2018 | 7 Pages |
Abstract
The process of Bond Length Equalization (BLE) is used to measure the amount of Aromaticity of series molecules. An illustration of C6H6 in the process of BLE is shown on the figure. Energy difference between the two structure shows increasing aromaticity. The concept of BLE of C6H6 is generalized to GnHn(Gâ¯=â¯C, Si, Ge, nâ¯=â¯3, 5-8). Three factors including energy difference, ring bonds energy and ring radius are considered to form a new index of aromaticity called DOA. The correlation between DOA and NICS is quadratic, which on some extent reflects the validity of DOA.75
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Analytical Chemistry
Authors
Chen-fei Shen, Zi-zhong Liu, Hong-xia Liu, Hui-qing Zhang,