Please use this identifier to cite or link to this item: https://hdl.handle.net/20.500.11851/9138
Title: Theoretical Study of the Structure and Binding Energies of Dimers of Zn(II)-Porphyrin Derivatives br
Authors: Atahan-Evrenk, Sole
Keywords: Hybrid Density Functionals
Noncovalent Interactions
Ab-Initio
Parametrization
Complexes
Zinc
Issue Date: 2022
Publisher: Amer Chemical Soc
Abstract: Zinc-complexed porphyrin and chlorophyll derivatives form functional aggregates with remarkable photophysical and optoelectronic properties. Understanding the type and strength of intermolecular interactions between these molecules is essential for designing new materials with desired morphology and functionality. The dimer interactions of a molecular set composed of porphyrin derivatives obtained by substitutional changes starting from free-base porphyrin is studied. It is found that the B97M-rV/def2-TZVP level of theory provides a good compromise between the accuracy and cost to get the dimer geometries and interaction energies (IEs). The neglect of the relaxation energy due to the change in the monomer configurations upon complex formation causes a more significant error than the basis set superposition error. The metal complexation increases the binding energy by about -6 to -8 kcal/mol, and the introduction of keto and hydroxy groups further stabilizes the dimers by about -20 kcal/mol. Although the saturation of one of the pyrrol double bonds does not change the IE, the addition of R groups increases it.
URI: https://doi.org/10.1021/acs.jpca.2c03692
https://hdl.handle.net/20.500.11851/9138
ISSN: 1089-5639
1520-5215
Appears in Collections:PubMed İndeksli Yayınlar Koleksiyonu / PubMed Indexed Publications Collection
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection

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