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Theoretical Calculation of ClONO 2 and BrONO 2 Bond Dissociation Energies

✍ Scribed by Zou, Peng; Derecskei-Kovacs, Agnes; North, Simon W.


Book ID
126197487
Publisher
American Chemical Society
Year
2003
Tongue
English
Weight
98 KB
Volume
107
Category
Article
ISSN
1089-5639

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Calculated Cξ—ΈNO2 bond dissociation energ
✍ 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