Reformulating the Woodward-Hoffmann rules in a conceptual density functional theory context
Summary: In this contribution, we have investigated the performance of the initial hardness response, a reactivity index from conceptual DFT, in the prediction of the allowed or forbidden character of a series of sigmatropic hydrogen shifts, which are traditionally explained using the famous Woodwar...
| Permalink: | http://skupni.nsk.hr/Record/nsk.NSK01000733057/Description |
|---|---|
| Matična publikacija: |
Croatica chemica acta 82 (2009), 1 ; str. 157-164 |
| Glavni autor: | Sablon, Nick (-) |
| Ostali autori: | De Proft, Frank (-), Geerlings, Paul |
| Vrsta građe: | Članak |
| Jezik: | eng |
| Predmet: | |
| Online pristup: |
Croatica Chemica Acta |