A Theoretical Study of Monosubstituted Fulvenes
1990 ◽
Vol 45
(6)
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pp. 799-806
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Keyword(s):
AbstractMINDO-forces calculations have been done after complete optimization of geometry on X-monosubstituted fulvenes, where X is OH, NH2 , CH3, NO2, CN, F, dimethyl and cyclopropyl. It was found that all the substituents are stabilizing. The electron releasing substituents increase the dipole moment at the exocyclic double bond while the electron withdrawing ones increase the dipole moment at the endocyclic diene. Geometrical parameters, heats of formation, orbital energies and electron densities are reported.
1991 ◽
Vol 46
(3)
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pp. 247-255
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1986 ◽
pp. 1701
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1979 ◽
Vol 16
(3)
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pp. 605-613
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