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Chemical Properties of a para -Benzyne

✍ Scribed by Amegayibor, F. Sedinam; Nash, John J.; Lee, Anna S.; Thoen, Jason; Petzold, Christopher J.; Kenttämaa, Hilkka I.

Book ID
127022602
Publisher
American Chemical Society
Year
2002
Tongue
English
Weight
36 KB
Volume
124
Category
Article
ISSN
0002-7863

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Ortho-, meta-, and para-benzyne. A comparative CCSD (T) investigation
✍ Elfi Kraka; Dieter Cremer 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 726 KB

Geometries and energies of ortho-benzyne ( 1 ), meta-benzyne ( 2) , and para-benzyne (3) have been calculated at the CCSD (T ) , GVB, GVB-LSDC, and MBPT(2) levels of theory employing the 6-3lG(d, p) basis. Calculations suggest relative energies of 0, 13.7, and253 kcal/mol, respectively, and A@ (298)