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Bond dissociation energies in nitramines

✍ Scribed by E. A. Miroshnichenko; T. S. Kon’kova; Yu. N. Matyushin; Ya. O. Inozemtsev


Book ID
106521373
Publisher
Springer
Year
2009
Tongue
English
Weight
179 KB
Volume
58
Category
Article
ISSN
1573-9171

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Calculated CNO2 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