Benzoannelation stabilizes the d _xy ¹ state of low-spin iron(III) porphyrinates

Physics & Astronomy

• ambient temperature 10%
• density functional theory 16%
• electron paramagnetic resonance 19%
• electronic structure 7%
• electronics 5%
• energy 9%
• ground state 83%
• interactions 12%
• iron 90%
• isomers 20%
• ligands 21%
• molecular orbitals 20%
• nuclear magnetic resonance 16%
• orbitals 29%
• porphyrins 26%
• rings 7%
• spectroscopy 5%
• stabilization 8%

Chemical Compounds

• Band Gap 7%
• BF 4 13%
• Calculation Method 11%
• Compound Isomer 14%
• Conformational Isomer 27%
• Density Functional Theory 13%
• Electronic State 7%
• Energy 9%
• EPR Spectroscopy 18%
• Ground State 100%
• Highest Occupied Molecular Orbital 11%
• Ligand 9%
• Lowest Unoccupied Molecular Orbital 11%
• Mixture 9%
• Orbital 34%