𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Dissociation energy of the C-NO2bond in 2-nitrofuran

✍ Scribed by V. G. Prokudin; G. M. Nazin

Book ID
112446095
Publisher
Springer
Year
1987
Tongue
English
Weight
190 KB
Volume
36
Category
Article
ISSN
1573-9171

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

Calculated Cξ—ΈNO2 bond dissociation energ
Calculated Cξ—ΈNO2 bond dissociation energies
✍ Michael L. McKee πŸ“‚ Article πŸ“… 1989 πŸ› Elsevier Science 🌐 English βš– 524 KB

The effect of substituents on C-NO, bond energies was explored with high level calculations. Geometries for the compounds NO,-CXH,; X=H, F, OH, NH,, CH, and NO,-CH=Y, Y=O, CH, were optimized with the 3-21G basis set. Bond energies, calculated with full MP4/6-31G\* energies, were corrected to 298 K b

Substituent Effect on the C–NO2 and N–NO
Substituent Effect on the C–NO2 and N–NO2 Bond Dissociation Energies of Nitroaromatic Molecules
✍ Ming FANG; Ming; Zhe LI; Yao FU πŸ“‚ Article πŸ“… 2008 πŸ› John Wiley and Sons 🌐 English βš– 91 KB πŸ‘ 1 views

## 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