The Geometry of Tetrathiotetracene as a Donor in Charge Transfer Complexes: an ab Initio Theoretical Investigation |
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| Authors: | J-P Boutique J Riga J J Verbist J G Fripiat J Deihalle |
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| Institution: | 1. Laboratoire de Spectroscopic Electronique , Facultés Universitaires Notre-Dame de la Paix , Rue de Bruxelles, 61 B-5000, Namur, Belgium;2. Laboratoire de Chimie Théorique Appliquée , Facultés Universitaires Notre-Dame de la Paix , Rue de Bruxelles, 61 B-5000, Namur, Belgium |
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| Abstract: | Ab initio STO-3G calculations are performed on both tetracene (T) and tetrathiotetracene (TTT), and their respective radical-cations. Mulliken populations indices and nodal structure of the HOMO explain the geometry changes of these compounds upon ionization. The strong relaxation energy calculated for tetrathiotetracene, and its low first ionization potential, are related to the grafting of the two disulfide bridges and largely justify the peculiar behavior of TTT upon charge transfer |
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