Abstract
High level ab initio calculations on the saddle distortion of the porphine backbone with dihedral angles in the range 0–30° show the red shift of the Soret and Q bands of the aromatic macrocycle. Also, according to the optimized structure of the planar and saddle shaped porphine, the involvement of in-plane nuclear reorganization in the observed shifts of the bands upon the out-of-plane deformation of the porphyrin core especially to angles larger than 25° cannot be excluded. The distribution of electron density over the porphine frontier orbitals with D2h symmetry has been also studied.
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