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Ortho-, meta-, and para-benzyne. A comparative CCSD(T) investigation: Chem. Phys. Letters 216 (1993) 333

✍ Scribed by E. Kraka; D. Cremer

Publisher: Elsevier Science
Year: 1994
Tongue: English
Weight: 42 KB
Volume: 219
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(94)00056-5

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✦ Synopsis

Wenthold and Squires have recently obtained more reliable heats of formation for ortho-, meta-and para-benzyne by improved collision-induced dissociation (CID)experiments.Thenewvaluesare 107f3 (l), 123_+3 (2),and 137+3kcal/ mol (3) which differ by 3.8, 0.9, and 1.3 kcal/mol from the CCSD(T) values obtained in this work.

We thank Professor Squires for sending us a preprint of their work.

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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)