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|Title:||Charge-transfer transition energies of EDA complexes between o-chloranil and a series of phenols: A correction with AMI results|
Mukherjee, A K
Seal, B K
|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.|
|Appears in Collections:||IJC-A Vol.38A(06) [June 1999]|
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