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Effect of the molecular structure on the strength of the C-NO2bond in a series of monofunctional nitrobenzene derivatives

✍ Scribed by D. D. Sharipov; D. L. Egorov; D. V. Chachkov; A. G. Shamov; G. M. Khrapkovskii

Book ID: 111461204
Publisher: Springer
Year: 2011
Tongue: English
Weight: 256 KB
Volume: 81
Category: Article
ISSN: 1070-3632
DOI: 10.1134/s1070363211110107

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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