Charge-transfer transition energies of EDA complexes between <i style="mso-bidi-font-style:normal">o</i>-chloranil and a series of phenols: A correction with AMI results

Abstract

The ground state geometries of electron donor-acceptor (EDA) complexes between <i style="mso-bidi-font-style:normal">o</i>-chloranil and a series of phenols have been optimised by AMI method, adopting a ‘super molecule’ model for each DA adduct. Their

S₁← S₀<span style="font-size:14.0pt;font-family:" times="" new="" roman";mso-fareast-font-family:="" "times="" roman";mso-ansi-language:en-us;mso-fareast-language:en-us;="" mso-bidi-language:ar-sa"=""> 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← S₀transition corresponds to the transfer of one electron to <i style="mso-bidi-font-style:normal">o</i><i><span style="font-size:14.0pt;font-family:Arial;mso-fareast-font-family:" times="" new="" roman";="" mso-ansi-language:en-us;mso-fareast-language:en-us;mso-bidi-language:ar-sa"=""> - </span></i><span style="font-size:14.0pt;font-family:" times="" new="" roman";mso-fareast-font-family:="" "times="" roman";mso-ansi-language:en-us;mso-fareast-language:en-us;="" mso-bidi-language:ar-sa"="">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.</span></span>