Organometallic copper(ii) complex of meso–meso N-methyl N-confused pyrrole-bridged doubly N-methyl N-confused hexaphyrin

Abstract

Synthesis, spectroscopic and theoretical characterization of a hitherto unknown meso–meso N-confused N-methylpyrrole-bridged doubly N-confused hexaphyrin (molecule 5) and its organometallic copper(II) complex (molecule 6) are reported herein. The absence of Q-type bands in the UV-Vis spectrum and the high chemical shifts of the inner proton signals of 5 suggest its globally non-aromaticity. The spectroscopic evidence of non-aromaticity for 5 and the paramagnetic nature of 6, are fully supported by density functional theory (DFT) calculations of the UV-Vis spectra, electron paramagnetic resonance (EPR) g-tensor parameters, and the magnetically induced current density strengths obtained with the gauge-including magnetically induced currents (GIMIC) method.