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Abstract
AbstractBoth C‐H bonding and antibonding (σCH and σ*CH) of a methyl group would contribute to the highest occupied or lowest unoccupied molecular orbitals (HOMO or LUMO) in methylated derivatives of Ir(ppz)23iq (ppz = 1‐phenylpyrazole and 3iq = isoquinoline‐3‐carboxylate). This is found by analysis of HOMO (or LUMO) formed by linear combination of bond orbitals using the natural bond orbital (NBO) method. The elevated level of HOMO (or LUMO) uniformly found for each methylated derivative, indicating the σCH‐destabilization outweighs the σ*CH‐stabilization. To broaden the HOMO‐LUMO gap, methylation at a carbon having smaller contribution to HOMO and/or larger contribution to LUMO is suggested.
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