Metal Atom Effect on the Photophysical Properties of Mg(II), Zn(II), Cd(II), and Pd(II) Tetraphenylporphyrin Complexes Proposed as Possible Drugs in Photodynamic Therapy

被引：46

作者：

De Simone, Bruna Clara ^{[1
]}

Mazzone, Gloria ^{[1
]}

Russo, Nino ^{[1
]}

Sicilia, Emilia ^{[1
]}

Toscano, Marirosa ^{[1
]}

机构：

[1] Univ Calabria, Dipartimento Chim & Tecnol Chim, I-87036 Arcavacata Di Rende, Italy

来源：

MOLECULES | 2017年 / 22卷 / 07期

关键词：

spin-orbit matrix elements; absorption spectra; singlet-triplet energy gaps; TDDFT; tetraphenylporphyrin complexes; PDT; MESO-TETRAPHENYLPORPHYRIN; TRIPLET-STATE; PORPHYRIN; METALLOPORPHYRINS; PHOTOSENSITIZERS; THERMOCHEMISTRY; INACTIVATION; EXPLORATION; DERIVATIVES; KINETICS;

D O I：

10.3390/molecules22071093

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

The effects of Mg, Zn, Cd, and Pd dications on the photophysical properties of the tetraphenylporphyrin ligand have been explored, considering the corresponding complexes and by using the density functional theory and its time-dependent extension. Results show that absorption wavelengths do not change significantly when the metal ion changes contrary to what happens to the singlet-triplet energy gaps (Delta ES-T)and the spin-orbit matrix elements <Psi(Sn)vertical bar(H) over cap (so)vertical bar Psi(Tm)>. The most probable intersystem spin crossing (ISC) pathways for the population of the lowest triplet states have been explored. Our findings can contribute to rationalize the available experimental data and promote the potential therapeutic use of these compounds as photosensitizers in photodynamic therapy (PDT).

引用

页数：10

共 56 条

[1] The calculations of excited-state properties with Time-Dependent Density Functional Theory [J].

Adamo, Carlo ;

Jacquemin, Denis .

CHEMICAL SOCIETY REVIEWS, 2013, 42 (03) :845-856

[2] The Dalton quantum chemistry program system [J].

Aidas, Kestutis ;

Angeli, Celestino ;

Bak, Keld L. ;

Bakken, Vebjorn ;

Bast, Radovan ;

Boman, Linus ;

Christiansen, Ove ;

Cimiraglia, Renzo ;

Coriani, Sonia ;

Dahle, Pal ;

Dalskov, Erik K. ;

Ekstrom, Ulf ;

Enevoldsen, Thomas ;

Eriksen, Janus J. ;

Ettenhuber, Patrick ;

Fernandez, Berta ;

Ferrighi, Lara ;

Fliegl, Heike ;

Frediani, Luca ;

Hald, Kasper ;

Halkier, Asger ;

Hattig, Christof ;

Heiberg, Hanne ;

Helgaker, Trygve ;

Hennum, Alf Christian ;

Hettema, Hinne ;

Hjertenaes, Eirik ;

Host, Stinne ;

Hoyvik, Ida-Marie ;

Iozzi, Maria Francesca ;

Jansik, Branislav ;

Jensen, Hans Jorgen Aa. ;

Jonsson, Dan ;

Jorgensen, Poul ;

Kauczor, Joanna ;

Kirpekar, Sheela ;

Kjrgaard, Thomas ;

Klopper, Wim ;

Knecht, Stefan ;

Kobayashi, Rika ;

Koch, Henrik ;

Kongsted, Jacob ;

Krapp, Andreas ;

Kristensen, Kasper ;

Ligabue, Andrea ;

Lutnaes, Ola B. ;

Melo, Juan I. ;

Mikkelsen, Kurt V. ;

Myhre, Rolf H. ;

Neiss, Christian .

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 2014, 4 (03) :269-284

[3] The heavy atom effect on Zn(II) phthalocyanine derivatives: a theoretical exploration of the photophysical properties [J].

Alberto, Marta E. ;

De Simone, Bruna C. ;

Mazzone, Gloria ;

Sicilia, Emilia ;

Russo, Nino .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2015, 17 (36) :23595-23601

[4] Photophysical properties of free and metallated meso-substituted tetrabenzotriazaporphyrin from density functional theory investigation [J].

Alberto, Marta E. ;

De Simone, Bruna C. ;

Mazzone, Gloria ;

Marino, Tiziana ;

Russo, Nino .

DYES AND PIGMENTS, 2015, 120 :335-339

[5] Electronic Spectra and Intersystem Spin-Orbit Coupling in 1,2-and 1,3-Squaraines [J].

Alberto, Marta E. ;

Mazzone, Gloria ;

Quartarolo, Angelo D. ;

Sousa, Flavio Fortes Ramos ;

Sicilia, Emilia ;

Russo, Nino .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 2014, 35 (29) :2107-2113

[6] Photophysical origin of the reduced photodynamic therapy activity of temocene compared to Foscan®: insights from theory [J].

Alberto, Marta E. ;

Marino, Tiziana ;

Quartarolo, Angelo D. ;

Russo, Nino .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2013, 15 (38) :16167-16171

[7]

[Anonymous], CHEM SOC REV

[8] Boron dipyrromethene (BODIPY)-based photosensitizers for photodynamic therapy [J].

Awuah, Samuel G. ;

You, Youngjae .

RSC ADVANCES, 2012, 2 (30) :11169-11183

[9] Heavy-atom effects on metalloporphyrins and polyhalogenated porphyrins [J].

Azenha, EG ;

Serra, AC ;

Pineiro, M ;

Pereira, MM ;

de Melo, JS ;

Arnaut, LG ;

Formosinho, SJ ;

Gonsalves, AMDR .

CHEMICAL PHYSICS, 2002, 280 (1-2) :177-190

[10] Photodynamic therapy in dermatology: state-of-the-art [J].

Babilas, Philipp ;

Schreml, Stephan ;

Landthaler, Michael ;

Szeimies, Rolf-Markus .

PHOTODERMATOLOGY PHOTOIMMUNOLOGY & PHOTOMEDICINE, 2010, 26 (03) :118-132

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