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The effect of electron correlation on the structure and properties of the benzenium ion

✍ Scribed by S.T. Howard; K. Woźniak

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
332 KB
Volume
212
Category
Article
ISSN
0009-2614

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✦ Synopsis

Ab initio restricted Hartree-Fock (RHF) calculations which incorporate electron correlation via Msller-Plesset theory arc presented for the isoelectronic species benzene and benzenium, (C,H,)+. Significant geometrical differences are found between this study and the results of previous studies at the RHF level. The proton affinity of benzene is predicted to be 184.6 kcal mol-', in excellent agreement with experiment. A limited potential surface study predicts protonation at a single carbon atom site. Various one-electron properties are reported for the predicted equilibrium structures.

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