{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,18]],"date-time":"2026-08-18T04:57:47Z","timestamp":1787029067989,"version":"build-2736575974"},"reference-count":62,"publisher":"MDPI AG","issue":"13","license":[{"start":{"date-parts":[[2022,6,23]],"date-time":"2022-06-23T00:00:00Z","timestamp":1655942400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"POR Calabria\u2013FSE\/FESR 2014\u20132020"},{"name":"The University of Calabria and the Calabria Region"},{"name":"CINECA"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>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\u2013triplet energy gaps, and the spin\u2013orbit 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.<\/jats:p>","DOI":"10.3390\/molecules27134046","type":"journal-article","created":{"date-parts":[[2022,6,23]],"date-time":"2022-06-23T22:43:00Z","timestamp":1656024180000},"page":"4046","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":18,"title":["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?"],"prefix":"10.3390","volume":"27","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-9384-703X","authenticated-orcid":false,"given":"Stefano","family":"Scoditti","sequence":"first","affiliation":[{"name":"Department of Chemistry and Chemical Technologies, Universit\u00e0 della Calabria, 87036 Arcavacata di Rende, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Francesco","family":"Chiodo","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Chemical Technologies, Universit\u00e0 della Calabria, 87036 Arcavacata di Rende, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4686-6876","authenticated-orcid":false,"given":"Gloria","family":"Mazzone","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Chemical Technologies, Universit\u00e0 della Calabria, 87036 Arcavacata di Rende, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"S\u00e9bastien","family":"Richeter","sequence":"additional","affiliation":[{"name":"ICGM, Univ. 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