Two spectral QSPR models of porphyrin macromolecules for chelating heavy metals and different ligands released from industrial solvents: CH₂Cl₂, CHCl₃ and toluene

Enhanced Photocatalytic CO2 Reduction by Novel Designed Porphyrin-Based MOFs: From Accurate QSPR Model to Experimental Exploration

“…The contribution to UV−visible absorption of porphyrin parts by MOFs is shown by Abs., which was obtained from our previous investigation. 24 The study of absorption of porphyrins and metalloporphyrins confirmed that there is a reliable correlation based on their structural parameters, according to eq 9 n Abs. (/nm) 414.…”

“…The contribution to UV–visible absorption of porphyrin parts by MOFs is shown by Abs., which was obtained from our previous investigation. 24 The study of absorption of porphyrins and metalloporphyrins confirmed that there is a reliable correlation based on their structural parameters, according to eq 9 where n C is the number of carbon atoms of the desired porphyrin derivatives, Abs metal is the contribution of the interactions between the metal and porphyrins in metalloporphyrins and ligand-coordinated metalloporphyrins, Abs metal-free is the correction factor for the existence of some specific substituents attached to porphyrin.…”

“…The Int. M‑Por values for the studied MOFs were determined from the interaction between metal d orbitals and porphyrin ligands, considering our previous inorganic chemistry knowledge. − In the collected data set, there are three types of point groups for the geometric structures of the metal centers, including O h , C 4v , and D 3 h. Considering the symmetry of metal centers, the interaction between the metal frontier orbitals and ligand group orbitals (porphyrin) builds three molecular orbital diagrams (Figure ).…”

“…M‑Por value as an adjusted parameter can be determined using crystal field and molecular orbital theory. The interaction values of some interacting moieties have previously been calculated for different metals and ligands ,, By considering these basic numerical values and placing these basic values in the proposed model, the exact value of Int. M‑Por will be obtained.…”

A reliable QSPR model for predicting drug release rate from metal–organic frameworks: a simple and robust drug delivery approach

“…According to our previous works, 30,31 to estimate the important properties of materials, simple group-contribution methods can be employed, and the values of RES − were determined based on this technique. This study found a reliable contribution between various particular molecular fragments of the linker and the drug release rate from MOFs, RES%.…”