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Ortho-, meta-, and para-benzyne. A comparative CCSD (T) investigation

โœ Scribed by Elfi Kraka; Dieter Cremer

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
726 KB
Volume
216
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

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) valuesof 110.8,123.9, and 135.7 kcal/mol for 1,2, and 3. With them: (298) value of 3, the reaction enthalpy A&298) and the activation enthalpy m"(298) for the Bergman cyclization of (Z)-hexa-1,5diyn-3-ene to 3 are calculated to be 9.1 and 28.5 kcal/mol.

๐Ÿ“œ SIMILAR VOLUMES

Ortho-, meta-, and para-benzyne. A compa
Ortho-, meta-, and para-benzyne. A comparative CCSD(T) investigation: Chem. Phys. Letters 216 (1993) 333
โœ E. Kraka; D. Cremer ๐Ÿ“‚ Article ๐Ÿ“… 1994 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 42 KB

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