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Title of Journal: Theor Chem Acc

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Abbravation: Theoretical Chemistry Accounts

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Springer Berlin Heidelberg

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10.1016/0261-3794(90)90040-f

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1432-2234

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22πElectrons 11111 pentaphyrin as a new pho

Authors: Marta E Alberto Clara Comuzzi Merlyn Thandu Carlo Adamo Nino Russo
Publish Date: 2016/01/12
Volume: 135, Issue: 2, Pages: 29-
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Abstract

In view of their promising photosensitizing features expanded porphyrins are gaining wide attention for their potential use both in photodynamic therapy of cancer and as likely photoactivated agent for water disinfection Herein we report a joint experimental and theoretical investigation on the 204′carboxyphenyl213dimethyl312diethyl22 pentaphyrin complex 4 The synthesis NMR UV–Vis and mass characterization of the new compound together with a detailed theoretical investigation of the photophysical properties are presented In particular type I and type II photoreactions have been explored by means of DFT and its TDDFT formulation characterizing the electronic absorption spectra providing singlet–triplet energy gap vertical ionization potential and electron affinity Results show that title compound is able to generate the cytotoxic singlet oxygen species supporting the application of the proposed molecule as a photoactivated agent for water disinfectionMEA would like to thank the Research Executive Agency REA and European Commission for the MSCA Individual Fellowship grant call H2020MSCAIF2014 Project ID 652999 This work was granted access to the HPC resources of MesoPSL financed by the Region Ile de France and the project EquipMeso reference ANR10EQPX2901 of the programme Investissements d’Avenir supervised by the Agence Nationale pour la Recherche Università della Calabria Università di Udine and ENSCP are gratefully acknowledged

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