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Theoretical Study on the Reactivity of Phenyl Cation with a Propyl Group at Ortho-Position

✍ Scribed by Kenzi Hori; Takaaki Sonoda; Masayuki Harada; Suzuko Yamazaki-Nishida

Publisher: Elsevier Science
Year: 2000
Tongue: French
Weight: 185 KB
Volume: 56
Category: Article
ISSN: 0040-4020
DOI: 10.1016/s0040-4020(00)00028-4

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✦ Synopsis

Photosolvolysis of 2-chloropropylbenzene in trifluoroethanol (TFE) produces propylbenzene, indane, 2-trifluoroethoxypropylbenzene and other solvolysis products. Propylbenzene clearly comes from 2-propylphenyl radical intermediate while the other products suggest existence of 2-propylphenyl cation as an intermediate. Density functional theory (DFT) calculations at the B3LYP/6-31G ‫ءء‬ level of theory were carried out to research reaction paths for the solvolysis products through the cationic intermediate. Three paths investigated in the present study well explain the products obtained in our experiments. The DFT calculations strongly suggest existence of the phenyl cation as an intermediate in the photosolvolysis of 2-chloropropylbenzene in TFE.

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