Calculated CNO2 bond dissociation energ
✍
Michael L. McKee
📂
Article
📅
1989
🏛
Elsevier Science
🌐
English
⚖ 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