Cuesta Inmaculada García, Sánchez-Marín José, Sánchez de Merás Alfredo M J
Institut de Ciència Molecular, Universitat de València c/Dr. Moliner 50, 46100 Burjassot, València (Spain).
Chemphyschem. 2006 Feb 13;7(2):508-13. doi: 10.1002/cphc.200500468.
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.
最近，对四氰基乙烯（TCNE）配合物中电荷分离态和电子转移跃迁的研究引起了广泛关注。在这项工作中，我们给出了理论计算结果，表明双阴离子TCNE2-在真空以及二氯甲烷和乙腈等溶剂中最稳定的结构具有D2d对称性。通过耦合簇线性响应方法，我们计算了气相和溶液中的垂直电子光谱。将理论结果与实验数据进行了比较，取得了良好的一致性。
