ORTHO-BENZYNE, META-BENZYNE, AND PARA-BENZYNE - A COMPARATIVE CCSD(T)INVESTIGATION

Authors
Citation
E. Kraka et D. Cremer, ORTHO-BENZYNE, META-BENZYNE, AND PARA-BENZYNE - A COMPARATIVE CCSD(T)INVESTIGATION, Chemical physics letters, 216(3-6), 1993, pp. 333-340
Citations number
61
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
ISSN journal
00092614
Volume
216
Issue
3-6
Year of publication
1993
Pages
333 - 340
Database
ISI
SICI code
0009-2614(1993)216:3-6<333:OMAP-A>2.0.ZU;2-6
Abstract
Geometries and energies of ortho-benzyne (1), meta-benzyne (2), and pa ra-benzyne (3) have been calculated at the CCSD(T), GVB, GVB-LSDC, and MBPT(2) levels of theory employing the 6-31G(d, p) basis. Calculation s suggest relative energies of O, 13.7, and 25.3 kcal/mol, respectivel y, and Delta H-f(o) (298) values of 110.8, 123.9, and 135.7 kcal/mol f or 1, 2, and 3. With the Delta H-f(o) (298) value of 3, the reaction e nthalpy 6RH(298) and the activation enthalpy Delta H-#(298) for the Be rgman cyclization of (Z)-hexa-1,5-diyn-3-ene to 3 are calculated to be 9.1 and 28.5 kcal/mol.