Title: The Pi‐Nature of Methyl Obtained by the Natural Bond Orbital Method: Orbital‐Based Rationalizations of Site‐Dependent Substitution Effects on Fine Color‐Tuning of Luminescence
Abstract:Abstract Both C‐H bonding and antibonding (σ CH and σ* CH ) of a methyl group would contribute to the highest occupied or lowest unoccupied molecular orbitals (HOMO or LUMO) in methylated derivatives ...Abstract Both C‐H bonding and antibonding (σ CH 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) 2 3 iq (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 σ CH ‐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.Read More
Publication Year: 2012
Publication Date: 2012-09-17
Language: en
Type: article
Indexed In: ['crossref']
Access and Citation
Cited By Count: 3
AI Researcher Chatbot
Get quick answers to your questions about the article from our AI researcher chatbot