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Updated: Aug 11, 2026

Thermochemical Studies of Ni(II) and Zn(II) Ternary Complexes Using Ion Mobility-Mass Spectrometry
Published on: June 8, 2022
Theoretical study on the structures and electronic spectra of TCNE2-
Inmaculada García Cuesta1, José Sánchez-Marín, Alfredo M J Sánchez de Merás
1Institut de Ciència Molecular, Universitat de València c/Dr. Moliner 50, 46100 Burjassot, València (Spain).
Abstract:
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 TCNE2- has D2d 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.
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