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A theoretical study on nitration mechanism of benzene and solvent effects

โœ Scribed by Heming Xiao; Litao Chen; Xuehai Ju; Guangfu Ji

Book ID
118729983
Publisher
SP Science China Press
Year
2003
Tongue
English
Weight
209 KB
Volume
46
Category
Article
ISSN
1674-7291

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## Abstract Formation of tetracyanoethyleneโ€”benzene 1: 1 and 1: 2 complexes was modeled using the Mรธllerโ€”Plesset second-order theory (MP2) and polarized continuum model (PCM). The MP2 calculated geometry of 1: 1 complex presents a plane-parallel C 2ฯ… sandwich structure with interplanar distance 3.0