Insight into the reactivity difference of two iron phthalocyanine catalysts in chromogenic reaction: DFT theoretical study

Zeolite encapsulated organometallic complexes as model catalysts

“…138 By calculating descriptors instead of full reaction mechanisms, qualitative trends in catalyst performance can be captured for a series of analogous catalysts from which useful predictions can be made. 114,133,139…”

“…138 By calculating descriptors instead of full reaction mechanisms, qualitative trends in catalyst performance can be captured for a series of analogous catalysts from which useful predictions can be made. 114,133,139 Descriptors have commonly been used in catalysis through the application of linear free energy relationships (LFERs) which derive chemically meaningful relationships between catalyst structure and reactivity by comparing reaction energetics or activation barriers for a series of homologous systems/reactions. 138 Scaling relationships are a type of LFER well-known in heterogeneous catalysis which correlate surface bond energies of different adsorbed intermediates and transition states and enable the calculation of many parameters that affect the rate onto only a few DFT-calculated descriptors.…”

Photoinactivation of Escherichia coli with Water-Soluble Ammonium-Substituted Phthalocyanines

“…Phthalocyanines (Pcs) are synthetic aromatic macrocyclic compounds that have been intensively studied by the scientific community. − Pcs display unique absorption spectra with Q-bands more intense than the Soret band and a high level of absorbance in the red/near-infrared (IR) intervals of the electromagnetic spectrum (600–800 nm) . Because of these photophysical properties, Pc derivatives have been used in a diversity of applications such as catalysis, , photocatalysis, , biomimetic catalysis, , supramolecular chemistry, , sensors, , electronic materials, , and particularly in medicine. − …”

“…1−3 Pcs display unique absorption spectra with Qbands more intense than the Soret band and a high level of absorbance in the red/near-infrared (IR) intervals of the electromagnetic spectrum (600−800 nm). 3 Because of these photophysical properties, Pc derivatives have been used in a diversity of applications such as catalysis, 4,5 photocatalysis, 6,7 biomimetic catalysis, 8,9 supramolecular chemistry, 10,11 sensors, 12,13 electronic materials, 14,15 and particularly in medicine. 16−22 The excessive use of antibiotics for the treatment of infectious diseases is the major cause for developing antibiotic resistance by clinical pathogenic agents.…”