Dependence of spin coupling in non-kekulé molecules on the π-electron network
Dependence of spin coupling in non-kekulé molecules on the π-electron network
| dc.contributor.author | Prasad, B. L.V. | |
| dc.contributor.author | Radhakrishnan, T. P. | |
| dc.date.accessioned | 2022-03-27T08:54:55Z | |
| dc.date.available | 2022-03-27T08:54:55Z | |
| dc.date.issued | 1992-01-01 | |
| dc.description.abstract | Several specifically chosen non-Kekulé π-electron biradicals are studied using semiempirical AM1/CI calculations to analyze the dependence of the singlet-triplet gap on the topology and π-electron network. A simple algorithm is developed to predict the singlet-triplet gap using spin densities at atomic sites and the π-electron pathways. The significance of this model in experimental studies of the ground-state spin of non-Kekulé systems and the design of organic ferromagnets is outlined. © 1992 American Chemical Society. | |
| dc.identifier.citation | Journal of Physical Chemistry. v.96(23) | |
| dc.identifier.issn | 00223654 | |
| dc.identifier.uri | 10.1021/j100202a031 | |
| dc.identifier.uri | https://pubs.acs.org/doi/abs/10.1021/j100202a031 | |
| dc.identifier.uri | https://dspace.uohyd.ac.in/handle/1/12073 | |
| dc.title | Dependence of spin coupling in non-kekulé molecules on the π-electron network | |
| dc.type | Journal. Article | |
| dspace.entity.type |
Files
License bundle
1 - 1 of 1