Abstract:Abstract:The geometric structures of Pd-complexes {Pd ([9]aneB 2 A)L 2 and Pd ([9]aneBAB)L 2 where A = P, S; B = N; L = PH 3 , P(CH 3 ) 3 , Cl − }, their selective orbital interaction towards equatorial or axial (soft A…Pd) coordination of macrocyclic [9]aneB 2 A tridentate to PdL 2 , and electron density transfer from the electron-rich trans L-ligand to the low-lying unfilled a 1g (5s)-orbital of PdL 2 were investigated using B3P86/lanl2DZ for Pd and 6-311+G** for other atoms. The pentacoordinate endo- [Pd([9… Show more
“…DFT calculations on related systems have been used previously to study the relative energies of energies of endo and exodentate bonding modes of 9-membered tridentate macrocycles and the effects of axial donor atoms. 42,43 The thermodynamically more stable exo form is consistent with the obtained X-ray structure of 4b (exodentate). The endo conformer, however, is less stable by only 2.2 kcal mol −1 .…”
The synthesis and characterization of a series of cyclometallated complexes of Pd(ii) incorporating the mixed donor ligand 1-oxa-4,7-dithiacyclononane ([9]aneS2O) are presented in this study.
“…DFT calculations on related systems have been used previously to study the relative energies of energies of endo and exodentate bonding modes of 9-membered tridentate macrocycles and the effects of axial donor atoms. 42,43 The thermodynamically more stable exo form is consistent with the obtained X-ray structure of 4b (exodentate). The endo conformer, however, is less stable by only 2.2 kcal mol −1 .…”
The synthesis and characterization of a series of cyclometallated complexes of Pd(ii) incorporating the mixed donor ligand 1-oxa-4,7-dithiacyclononane ([9]aneS2O) are presented in this study.
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