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MNDO calculations on the reactivity of furan compounds towards polymeric radicals

✍ Scribed by JoséA. Paz; Jacques Rieumont; Luis A. Montero; J.Raúl Alvarez

Book ID
107847408
Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
366 KB
Volume
36
Category
Article
ISSN
0032-3861

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## Abstract The semi‐empirical SCF MNDO method has been used to calculate the radical reactivities for each reaction site in some neutral furan molecules as the average of the HOMO and LUMO probabilities both in 2p~z~ atomic orbitals1SCF: Self‐consistent field; MNDO: modified neglect of differentia