Porphyrins and Metalloporphyrins Combined with N-Heterocyclic Carbene (NHC) Gold(I) Complexes for Photodynamic Therapy Application: What Is the Weight of the Heavy Atom Effect?
Stefano ScodittiFrancesco ChiodoGloria MazzoneSébastien RicheterEmilia SiciliaPublished in: Molecules (Basel, Switzerland) (2022)
The photophysical properties of two classes of porphyrins and metalloporphyrins linked to N-heterocyclic carbene (NHC) Au(I) complexes have been investigated by means of density functional theory and its time-dependent extension for their potential application in photodynamic therapy. For this purpose, the absorption spectra, the singlet-triplet energy gaps, and the spin-orbit coupling (SOC) constants have been determined. The obtained results show that all the studied compounds possess the appropriate properties to generate cytotoxic singlet molecular oxygen, and consequently, they can be employed as photosensitizers in photodynamic therapy. Nevertheless, on the basis of the computed SOCs and the analysis of the metal contribution to the involved molecular orbitals, a different influence in terms of the heavy atom effect in promoting the intersystem crossing process has been found as a function of the identity of the metal center and its position in the center of the porphyrin core or linked to the peripheral NHC.
Keyphrases
- photodynamic therapy
- density functional theory
- molecular dynamics
- fluorescence imaging
- single molecule
- physical activity
- energy transfer
- electron transfer
- body mass index
- magnetic resonance imaging
- cancer therapy
- sensitive detection
- risk assessment
- mass spectrometry
- atomic force microscopy
- silver nanoparticles
- high resolution
- chemotherapy induced
- weight gain