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http://nopr.niscpr.res.in/handle/123456789/15788| Title: | Charge-transfer transition energies of EDA complexes between o-chloranil and a series of phenols: A correction with AMI results |
| Authors: | Datta, Kakali Mukherjee, A K Banerjee, M Seal, B K |
| Issue Date: | Jun-1999 |
| Publisher: | NISCAIR-CSIR, India |
| Abstract: | The ground state geometries of electron donor-acceptor (EDA) complexes between o-chloranil and a series of phenols have been optimised by AMI method, adopting a ‘super molecule’ model for each DA adduct. Their S1← S0 transition energies are calculated through configuration interaction. The calculated electronic charge distributions and dipole moments in the ground and excited states of each EDA complex show that S1← S0 transition corresponds to the transfer of one electron to o - chloranil from the phenol moiety; the theoretical transition energies, after correction for salvation, have been found to agree fairly well with the experimentally reported values of charge transfer transition energies of the EDA complexes. |
| Page(s): | 585-586 |
| Appears in Collections: | IJC-A Vol.38A(06) [June 1999] |
Files in This Item:
| File | Description | Size | Format | |
|---|---|---|---|---|
| IJCA 38A(6) 585-586.pdf | 404.65 kB | Adobe PDF | View/Open |
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