Theoretical study of solvent effect on π
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O. Kysel’; G. Juhász; P. Mach; G. Košík
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Article
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2007
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Versita
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English
⚖ 263 KB
## Abstract Formation of tetracyanoethylene—benzene 1: 1 and 1: 2 complexes was modeled using the Møller—Plesset second-order theory (MP2) and polarized continuum model (PCM). The MP2 calculated geometry of 1: 1 complex presents a plane-parallel C 2υ sandwich structure with interplanar distance 3.0