A Molecular Orbital Calculation of Chemically Interacting Systems. Addition of Singlet Methylene to Ethylene
- 1 August 1972
- journal article
- Published by Oxford University Press (OUP) in Bulletin of the Chemical Society of Japan
- Vol. 45 (8) , 2424-2429
- https://doi.org/10.1246/bcsj.45.2424
Abstract
A semi-empirical self-consistent-field molecular orbital calculation of the addition of singlet methylene to ethylene was carried out on the basis of an isolated molecule approximation. The calculation was made with respect to two modes of approaches of methylene to ethylene which were proposed by Hoffmann. A calculation of the electron populations by use of the configuration interaction wave function showed that singlet methylene added to ethylene double bond in an electrophilic fashion with a quasi-synchronous formation of two σ bonds to yield cyclopropane. The present calculation revealed the important roles of the interaction between the highest occupied molecular orbital of ethylene and the lowest unoccupied molecular orbital of methylene and of the interaction between the highest occupied molecular orbital of methylene and the lowest unoccupied molecular orbital of ethylene, in interpreting the formation of new σ bonds between ethylene and methylene and the disappearance of the π bond of ethylene.This publication has 26 references indexed in Scilit:
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