Abstract
Cambridge Structural Database (CSD) was screened in order to find intramolecular C−H···π interactions with a chelate ring of coordinated porphyrin. It was found 154 crystal structures with 244 intramolecular C−H···π interactions in transition metal complexes with derivatives of porphyrin. Comparison of interacting distances indicates that interactions of hydrogen atoms in positions 2 and 6 of axially coordinated pyridine are more favorable with ruffled than with planar porphyrin.
Highlights
Noncovalent interactions with aromatic rings have been studied very intensively
By searching Cambridge Structural Database (CSD) we found out a number of crystal structures of metal complexes where six membered chelate ring with delocalized π-bonds is proton acceptor in C−H···π interactions [3]
The C-H group involved in the intramolecular C−H···π interaction with the chelate ring of porphyrinato ligand is in most cases part of axial ligand
Summary
Noncovalent interactions with aromatic rings have been studied very intensively. It has been documented that these interactions are important in different molecular systems, from molecular biology to material science [1]. By searching Cambridge Structural Database (CSD) we found out a number of crystal structures of metal complexes where six membered chelate ring with delocalized π-bonds is proton acceptor in C−H···π interactions [3]. By analyzing crystal structures of heme-proteins [8] it was shown that there are two main factors that determine the orientations of imidazole ligated to heme Metal complexes with coordinated porphyrin or derivatives of porphyrin In these structures we demanded that there is a hydrogen atom at a distance shorter than 3.0 Å from the center of the six membered chelate ring, and presenting a X−H···Ω axis a narrow cone perpendicular to the ring The LANL2DZ basis set was chosen for zinc atom and 6-31G** basis sets were chosen for all other atoms
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