✦ LIBER ✦

Localized molecular orbital studies of transition metal complexes. II: Simple π-accepting ligands

✍ Scribed by Carol M. Kirkpatrick; Dennis S. Marynick

Publisher: John Wiley and Sons
Year: 1985
Tongue: English
Weight: 539 KB
Volume: 6
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540060208

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✦ Synopsis

Localized molecular orbitals (LMOs) for several octahedral complexes are presented. Wavefunctions are calculated within the PRDDO approximations and localized by the Boys criterion. Complexes of general formula (NH3),(CO)6-,M, M = Cro or Mn' and x = 1, 2, or 3 illustrate the general trends for carbonyl complexes. Weak to moderate .rr-bonding results in three equivalent inner shell LMOs dominantly of metal 3s,3p and 3d character but highly delocalized to the carbonyls. These three LMOs flank the M-CO bond axis. Other .rr back-bonding situations result in metal-ligand double bonds which are nonequivalent and have u-T separability [(NH,),(py)Mn'] and also equivalent double bonds [(NH3MNO)Cr'1.

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