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ortho-, meta- and para-nitrophenylgold(I) complexes

โœ Scribed by J. Vicente; A. Arcas; M.T. Chicote

Publisher
Elsevier Science
Year
1983
Tongue
English
Weight
380 KB
Volume
252
Category
Article
ISSN
0022-328X

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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)