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Optimal Size Matching and Minimal Distortion Energy: Implications for Natural Selection by the Macrocycle of the Iron Species in Heme
Author(s) -
Liu Qiuhua,
Tang Min,
Zeng Wennan,
Zhang Xi,
Wang Jianxiu,
Zhou Zaichun
Publication year - 2016
Publication title -
european journal of inorganic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 1434-1948
DOI - 10.1002/ejic.201600883
Subject(s) - chemistry , porphyrin , distortion (music) , heme , metal , ionic bonding , supramolecular chemistry , ion , crystallography , crystal structure , chemical physics , photochemistry , organic chemistry , physics , amplifier , optoelectronics , cmos , enzyme
In heme, a porphyrin macrocycle naturally selects an iron ionic species. It was found that this natural combination is directly related to the geometry sizes of both components. Three series of monostrapped nonplanar metalloporphyrins [M = Fe III Cl, Co II , Ni II ] and their metal‐free counterparts were synthesized as model systems, their core sizes were compared, and density functional theory computations were used to calculate the molecular distortion energies. The results indicate that optimal size matching of both is to maintain minimal distortion energy of the macrocycle. This shows that the mutual selection process between the macrocycle and the metal ion is mainly based on the principle of minimum energy to tune the electronic structure of the central metal ion; this may be a common principle in natural tetrapyrroles containing metal species. The structural parameters of all the model compounds were directly obtained from their crystal structures.