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The synthetic approach of the anchoring of porphyrins to the surface of semiconductor nanoparticles (NPs) has been realized to form very promising organic/inorganic nanocomposites. They have been of considerable scientific and a wide practical interest including such areas as material science, biomedical applications, and dye-sensitized solar cells (DSSCs). Macrocyclic pyrrole-containing compounds, such as phthalocyanines and porphyrins, can bind to the NP surface by a variety of modes: as monodentate ligands oriented perpendicular to the NP surface, parallel to the NP surface, or, alternatively, in a perpendicular orientation bridging two adjacent NPs. Also, non-covalent (coordination) interactions may be realized between the NP via its metal centers and appropriate  meso -attached groups of porphyrins. Recently, we showed computationally that the prominent structural feature of the core-modified MP(X) 4  porphyrins (X = P) is their significant distortion from planarity. Motivated by the phenomenon of numerous complexes formation between tetrapyrrols and NPs, we performed the density functional theory (DFT) studies of the complex formation between the core-modified ZnP(X) 4  species (X = P and S)  without any substituents or linkers  and semiconductor NPs, exemplified by small NP Zn 6 S 6 . The complexes formation was investigated using the following theoretical approaches: (i) B3LYP/6-31G* and (ii) CAM-B3LYP/6-31G*, both in the gas phase and with implicit effects from C 6 H 6  considered. The calculated binding energies of the complexes studied were found to be significant, varying from ca. 29 up to ca. 69 kcal/mol, depending on the complex and the approach employed.

Complexes between core-modified porphyrins ZnP(X) 4 (X = P and S) and small semiconductor nanoparticle Zn 6 S 6 : are they possible?