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231225s2021 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.26714
|2 doi
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|a pubmed25n1092.xml
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|a (DE-627)NLM327820748
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|a (NLM)34236090
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|a DE-627
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|c DE-627
|e rakwb
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|a eng
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|a De Simone, Bruna Clara
|e verfasserin
|4 aut
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|a Photophysical properties of heavy atom containing tetrasulfonyl phthalocyanines as possible photosensitizers in photodynamic therapy
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|c 2021
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
|b cr
|2 rdacarrier
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|a Date Completed 24.01.2022
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|a Date Revised 24.01.2022
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|a published: Print-Electronic
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|a Citation Status MEDLINE
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|a © 2021 Wiley Periodicals LLC.
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|a The excitation energies, singlet-triplet energy gap and spin-orbit coupling constants for Zn-, GaCl-, Pd-, and Pt- tetrasulfonyl phthalocyanines complexes (ZnPc, GaClPc, PdPc, and PtPc) have been computed by using the density functional theory and employing the M06 exchange-correlation functional. Results show that these systems possess interesting photophysical properties, which make them possible photosensitizers to be proposed in photodynamic therapy (PDT). Absorption energies of all the complexes examined have been found falling inside the so-called therapeutic window (550-800 nm). Singlet-triplet energy gap values are higher than those required for the production of cytotoxic molecular oxygen and the spin-orbit coupling constants are such as to ensure an efficient spin orbit intersystem crossing. The obtained data are consistent with the experimental oxygen singlet quantum yields. The platinum complex appears to be the most effective candidate to propose for PDT
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a DFT
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|a PDT
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|a SOCs
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|a TDDFT
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|a tetrasulfonyl phthalocyanines metal complexes
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|a Antineoplastic Agents
|2 NLM
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|a Coordination Complexes
|2 NLM
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|a Isoindoles
|2 NLM
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|a Metals, Heavy
|2 NLM
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|a Photosensitizing Agents
|2 NLM
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|a Singlet Oxygen
|2 NLM
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|a 17778-80-2
|2 NLM
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| 650 |
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|a phthalocyanine
|2 NLM
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| 650 |
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|a V5PUF4VLGY
|2 NLM
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| 700 |
1 |
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|a Alberto, Marta Erminia
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Russo, Nino
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Toscano, Marirosa
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 42(2021), 25 vom: 30. Sept., Seite 1803-1808
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnas
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| 773 |
1 |
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|g volume:42
|g year:2021
|g number:25
|g day:30
|g month:09
|g pages:1803-1808
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|u http://dx.doi.org/10.1002/jcc.26714
|3 Volltext
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