## 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
The C−NO2bond dissociation energies of some nitroaromatic compounds: DFT study
✍ Scribed by Juxiang Shao; Xinlu Cheng; Xiangdong Yang
- Publisher
- Springer
- Year
- 2006
- Tongue
- English
- Weight
- 167 KB
- Volume
- 17
- Category
- Article
- ISSN
- 1040-0400
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