scholarly journals Rational Design of Modified Oxobacteriochlorins as Potential Photodynamic Therapy Photosensitizers

2019 ◽  
Vol 20 (8) ◽  
pp. 2002 ◽  
Author(s):  
Marta Erminia Alberto ◽  
Bruna Clara De Simone ◽  
Emilia Sicilia ◽  
Marirosa Toscano ◽  
Nino Russo
Keyword(s):  
Photodynamic Therapy ◽  
Density Functional ◽  
Rational Design ◽  
Photophysical Properties ◽  
Time Dependent ◽  
Spin Orbit Coupling ◽  
Triplet Energy ◽  
Heavy Atoms ◽  
Energy Gaps ◽  
Absorption Frequencies

The modulation of the photophysical properties of a series of recently synthetized oxobacteriochlorins with the introduction of heavy atoms in the macrocycles, was investigated at density functional level of theory and by means of the time-dependent TDDFT formulation. Absorption frequencies, singlet-triplet energy gaps and spin-orbit coupling (SOC) constants values were computed for all the investigated compounds. Results show how the sulfur- selenium- and iodine-substituted compounds possess improved properties that make them suitable for application in photodynamic therapy (PDT).

Understanding the Excited State Photophysics of Pyrrolopyrrole-Dione Isomers and Derivatives Using Time-Dependence Density Functional Theory

2017 ◽  
Vol 05 (03) ◽  
pp. 1750009
Author(s):  
Teck Lip Dexter Tam ◽  
Ting Ting Lin ◽  
Steven Lukman
Keyword(s):  
Density Functional Theory ◽  
Photodynamic Therapy ◽  
Excited State ◽  
Time Dependence ◽  
Density Functional ◽  
Photophysical Properties ◽  
Cost Effective ◽  
Time Dependent ◽  
Functional Theory ◽  
Dependent Density

The ability to understand and predict excited state photophysics is vital for the development of photo- and electroluminescence materials, as well as light harvesting materials and photodynamic therapy. Herein, we demonstrate that single determinant time-dependent density functional theory can be computationally cost-effective and has the ability to explain both experimental singlet and triplet dynamics of pyrrolo[3,4-[Formula: see text]]pyrrole-1,4-dione and pyrrolo[3,2-b]pyrrole-2,5-dione isomers with intriguing photophysical properties. We also used the methodology to predict the photophysical properties of pyrrolo[3,4-c]pyrrole-1,3-dione and a hypothetical hybrid pyrrolo[3,4-b]pyrrole-2,4-dione isomers.

Excitation energies, singlet–triplet energy gaps, spin–orbit matrix elements and heavy atom effects in BOIMPYs as possible photosensitizers for photodynamic therapy: a computational investigation

2018 ◽  
Vol 20 (4) ◽  
pp. 2656-2661 ◽  
Author(s):  
Bruna Clara De Simone ◽  
Gloria Mazzone ◽  
Nino Russo ◽  
Emilia Sicilia ◽  
Marirosa Toscano
Keyword(s):  
Photodynamic Therapy ◽  
Photophysical Properties ◽  
Heavy Atom ◽  
Spin Orbit ◽  
Matrix Elements ◽  
Computational Investigation ◽  
Triplet Energy ◽  
Excitation Energies ◽  
Halogen Atoms ◽  
Energy Gaps

Introduction of halogen atoms in different amounts and positions into the BOIMPY skeleton significantly affects its photophysical properties.

The heavy atom effect on Zn(ii) phthalocyanine derivatives: a theoretical exploration of the photophysical properties

2015 ◽  
Vol 17 (36) ◽  
pp. 23595-23601 ◽  
Author(s):  
Marta E. Alberto ◽  
Bruna C. De Simone ◽  
Gloria Mazzone ◽  
Emilia Sicilia ◽  
Nino Russo
Keyword(s):  
Photodynamic Therapy ◽  
Electronic Spectra ◽  
Photophysical Properties ◽  
Heavy Atom ◽  
Spin Orbit ◽  
Matrix Elements ◽  
Triplet Energy ◽  
Energy Gaps ◽  
P Absorption ◽  
Atom Effect

Absorption electronic spectra, singlet–triplet energy gaps and spin–orbit matrix elements have been computed at DFT and TDDFT levels of theory for a series of substituted Zn(ii)-phthalocyanines (ZnPcs), recently proposed as potential photosensitizers in photodynamic therapy (PDT).

Photophysical Properties of N-Methyl and N-Acetyl Substituted Alloxazine: A Theoretical Investigation

2021 ◽  
Author(s):  
Huimin Guo ◽  
Xiaolin Ma ◽  
Zhiwen Lei ◽  
Yang Qiu ◽  
Bernhard Dick ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Photophysical Properties ◽  
Time Dependent ◽  
Functional Theory ◽  
Td Dft ◽  
Dependent Density

The electronic structure and photophysical properties of a series of N-Methyl and N-Acetyl substituted alloxazine (AZs) were investigated with extensive density functional theory (DFT) and time-dependent density functional theory (TD-DFT)...

Effective Monofunctional Azaphthalocyanine Photosensitizers for Photodynamic Therapy

2009 ◽  
Vol 62 (5) ◽  
pp. 425 ◽  
Author(s):  
Petr Zimcik ◽  
Miroslav Miletin ◽  
Veronika Novakova ◽  
Kamil Kopecky ◽  
Marcela Nejedla ◽  
...  
Keyword(s):  
Photodynamic Therapy ◽  
Carboxy Group ◽  
Rational Design ◽  
Photophysical Properties ◽  
Active Part ◽  
Third Generation ◽  
Highly Active ◽  
Low Degree ◽  
Band Absorption ◽  
Group B

In this work we present a rational design of the active part of third generation photosensitizers for photodynamic therapy based on phthalocyanine and an azaphthalocyanine core. The preferred zinc complexes of the AAAB type that contain bulky tert-butylsulfanyl substituents (A) and one carboxy group (B) have been synthesized by statistical condensation and fully characterized. The tetramerization was performed using magnesium(ii) butoxide followed by demetalation and insertion of ZnII. Compound 1 synthesized from 4,5-bis(tert-butylsulfanyl)phthalonitrile (A) and 2,3-dicyanoquinoxaline-6-carboxylic acid (B) exerted very promising photophysical properties (Q-band absorption at 726 nm, ϵ = 140000 M–1 cm–1), which allowed strong absorption of light at long wavelengths where the penetration of the light through human tissues is deeper. The very high singlet oxygen quantum yield of 1 (ΦΔ = 0.80) assures efficient photosensitization. As a result of bulky peripheral substituents, compound 1 shows good solubility in organic solvents with a low degree of aggregation, which makes it potentially viable for non-complicated modification. One carboxy group in the final structure of 1 allows simple binding to possible carriers. This compound is suitable for binding to targeting moieties to form the highly active part of a third-generation photosensitizer.

Theoretical investigation of the electronic structure and photophysical properties of a series of Ir(iii) complexes bearing pentafluorosulfanyl groups

2019 ◽  
Vol 43 (25) ◽  
pp. 9916-9923 ◽  
Author(s):  
Jing Gao ◽  
Xin Li ◽  
Deming Han ◽  
Jiawei Li ◽  
Xiaohong Shang
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Photophysical Properties ◽  
Emission Spectra ◽  
Time Dependent ◽  
Functional Theory ◽  
Ancillary Ligands ◽  
Dependent Density

The electronic structure, absorption and emission spectra, charge injection/transport ability and phosphorescence quantum efficiency of a series of cyclometalated iridium(iii) complexes with different ancillary ligands are studied using density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods.

scholarly journals Theoretical insight into the photophysical properties of six heteroleptic Ir(iii) phosphorescent complexes bearing ppy-type ligands

2019 ◽  
Vol 18 (11) ◽  
pp. 2766-2772 ◽  
Author(s):  
Deming Han ◽  
Lihui Zhao ◽  
Xuerong Han
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Photophysical Properties ◽  
Time Dependent ◽  
Functional Theory ◽  
Theoretical Insight ◽  
Insight Into ◽  
Dependent Density

By using density functional theory and time-dependent density functional theory, the geometrical, electronic and photophysical properties of six complexes with two ppy-type ligands and one acetylacetone anion around the Ir center have been explored.

The impact of cation–π, anion–π, and CH–π interactions on the excited-state intramolecular proton transfer of 1,4-dihydroxyanthraquinone

2021 ◽  
Author(s):  
Asiyeh Shahraki ◽  
Ali Ebrahimi ◽  
Shiva Rezazadeh ◽  
Roya Behazin
Keyword(s):  
Density Functional Theory ◽  
Gas Phase ◽  
Density Functional ◽  
Photophysical Properties ◽  
Intramolecular Proton Transfer ◽  
Time Dependent ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
The Impact ◽  
Dependent Density

The impact of ion-π interactions on the photophysical properties of quinizarin have been investigated using the density functional theory and time-dependent density functional theory at the M06-2X/6-311++G(d,p) level in the gas phase and solution.

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