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Theoretical Study on the Structures and Electronic Spectra of TCNE 2−
Author(s) -
Cuesta Inmaculada García,
SánchezMarín José,
Sánchez de Merás Alfredo M. J.
Publication year - 2006
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200500468
Subject(s) - tetracyanoethylene , dichloromethane , chemistry , acetonitrile , cluster (spacecraft) , electronic structure , spectral line , symmetry (geometry) , electron transfer , charge (physics) , ab initio quantum chemistry methods , computational chemistry , molecular physics , photochemistry , molecule , physics , organic chemistry , mathematics , quantum mechanics , astronomy , solvent , computer science , programming language , geometry
10.1002/cphc.200500468.abs Investigations into the charge‐separated states and electron‐transfer transitions in tetracyanoethylene (TCNE) complexes have recently generated much interest. In this work we present theoretical calculations showing that the most stable structure of the dianion TCNE 2− has D 2d symmetry in vacuum as well as in the solvents dichloromethane and acetonitrile. By means of the coupled cluster linear response, we compute the vertical electronic spectrum in both the gas phase and solution. The theoretical results are compared to the experimental data and good agreement is achieved.