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Electronic structure of toluene from photoelectron spectroscopy and a spindo calculation

✍ Scribed by L. A˚sbrink; C. Fridh; E. Lindholm

Publisher
Elsevier Science
Year
1972
Tongue
English
Weight
209 KB
Volume
15
Category
Article
ISSN
0009-2614

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✦ Synopsis

The spectroscopic-potentials-adjusted INDO (SPINDO) has been used to calculate the electronic structure of toluene. Reasonable agreement between the orbital energies and the photoelectron spectrum has been obtained, which indicates the usefulness of the new procedure. The molecular orbitals of toluene are discussed under the assumption that it is a "composite molecule", formed from benzene by addition of a methyl group.

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