Original scientific paper

PMO Calculations for the Regiochemistry of 1,3-Cycloadditions of 3,5-Dichloro-2,4,6-trimethylbenzonitrile Oxide to Thiophen, Furan, Benzothiophen, and Benzofuran

P. L. Beltrame ; Istituto di Chimica Fisica, Universitd e Centro del CNR, 20133 - Milano, Italy
M. G. Cattania ; Istituto di Chimica Fisica, Universitd e Centro del CNR, 20133 - Milano, Italy
G. Zecchi ; Istituto di Chimica Industriale, Universitd •e Centro del CNR, 20133 - Milano, Italy

Abstract

A perturbational molecular orbital (PMO) treatment has been
developed for the title 1,3-cycloaddition reactions. Molecular orbitals
were computed by the CND0/2 method. The results obtained at
different levels of approximation of the PMO theory are presented.
The regiochemistry is also discussed on the basis of the charge
transfer model by using EA's and IP's.

Keywords

Hrčak ID:

195932

URI

https://hrcak.srce.hr/195932

Publication date:

8.2.1979.

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