Abstract
The structures and properties of a iridatropylium cations [C7H6Ir(PX3)3]+; X = H, Me, and F have been rJT″ explored using theoretical methods. The influence of solvent on the structural parameters, dipole moments, and frontier orbital energies was studied. These calculations were performed for different solvents, i.e., cyclohexane, dichloromethane, tetrahydrofuran, chlorobenzene, and chloroform on the basis of self-consistent reaction field (SCRF) theory. Also, substituent effect of phosphine ligands on the structure and properties was investigated. Aromaticity of these seven-membered rings was characterized by nucleus independent chemical shift (NICS) values.
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