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Structures of the X−Y−NO Molecules and Homolytic Dissociation Energies of the Y−NO Bonds (Y = C, N, O, S)

✍ Scribed by Fu, Yao; Mou, Yi; Lin, ; Liu, Lei; Guo, Qing-Xiang


Book ID
111682120
Publisher
American Chemical Society
Year
2002
Tongue
English
Weight
230 KB
Volume
106
Category
Article
ISSN
1089-5639

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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