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A proposed interpretation of the destabilizing effect of hydroxyl groups on nitroaromatic molecules

✍ Scribed by Peter Politzer; Jorge M. Seminario; Paul R. Bolduc

Book ID
107734559
Publisher
Elsevier Science
Year
1989
Tongue
English
Weight
464 KB
Volume
158
Category
Article
ISSN
0009-2614

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## Abstract Six density function theory methods (B3LYP, B3P86, MPWB1K1, MPWPW91, PBEPBE, TPSS1KCIS3) were used to calculate bond dissociation enthalpies of nitro compounds, where the B3P86 method was found to give the most accurate predictions. Using the B3P86 method __meta__‐ and __para__‐substitu