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).

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).

Convergence of Breit–Pauli spin–orbit matrix elements with basis set size and configuration interaction space: The halogen atoms F, Cl, and Br

2000 ◽  
Vol 112 (13) ◽  
pp. 5624-5632 ◽  
Author(s):  
Andreas Nicklass ◽  
Kirk A. Peterson ◽  
Andreas Berning ◽  
Hans-Joachim Werner ◽  
Peter J. Knowles
Keyword(s):  
Configuration Interaction ◽  
Interaction Space ◽  
Basis Set ◽  
Spin Orbit ◽  
Matrix Elements ◽  
Set Size ◽  
Halogen Atoms

Femtosecond Intersystem Crossing to the Reactive Triplet State of the 2,6-Dithiopurine Skin Cancer Photosensitizer

2021 ◽  
Author(s):  
Luis A. Ortiz-Rodríguez ◽  
Sean J. Hoehn ◽  
Chris Acquah ◽  
Nadia Abbass ◽  
Lidia Waidmann ◽  
...  
Keyword(s):  
Photodynamic Therapy ◽  
Skin Cancer ◽  
Triplet State ◽  
Photophysical Properties ◽  
Heavy Atom ◽  
Strong Absorption ◽  
Intersystem Crossing ◽  
Ultraviolet A

Site-selected sulfur-substituted nucleobases are a class of all organic, heavy-atom-free photosensitizers for photodynamic therapy applications that exhibit excellent photophysical properties such as strong absorption in the ultraviolet-A region of the...

Computational Investigation of the Influence of Halogen Atoms on the Photophysical Properties of Tetraphenylporphyrin and Its Zinc(II) Complexes

2018 ◽  
Vol 122 (10) ◽  
pp. 2809-2815 ◽  
Author(s):  
Bruna C. De Simone ◽  
Gloria Mazzone ◽  
Nino Russo ◽  
Emilia Sicilia ◽  
Marirosa Toscano
Keyword(s):  
Photophysical Properties ◽  
Computational Investigation ◽  
Halogen Atoms

Struktur und Lumineszenz verhalten von Ag+/ π-Donor-Komplexen

1982 ◽  
Vol 37 (12) ◽  
pp. 1348-1352 ◽  
Author(s):  
M. Zander
Keyword(s):  
Charge Transfer ◽  
Photophysical Properties ◽  
Heavy Atom ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Different Types ◽  
Charge Transfer Complexation ◽  
Methyl Naphthalene ◽  
Phosphorescence Spectra

AbstractPhotoluminescence (ethanol, 77 K) of 2-naphthylamine (I), its N,N-dimethyl derivative (II), 1-methyl-naphthalene (III) and 1-naphthyl-9-carbazyl-methane (IV) in the presence of AgNO3 has been studied. The results obtained can be explained assuming different types of Ag+-compIexing with the π-donor: (i) Covalent linkage between Ag and N in the case of I, (ii) Charge-transfer complexation with the aromatic units of II and III , respectively, and (iii) Charge-transfer complexation with the carbazole in IV as the stronger π-donor compared to 1-methyl-naphthalene. Most of the photophysical properties of the systems AgNO3/π-donor can be understood as resulting from heavy atom spin-orbit coupling effects. However, a strong effect of AgNO3 on the structure of the phosphorescence spectra of II and III is shown not to result from heavy atom spin-orbit coupling interaction.

scholarly journals Twisted Bodipy Derivative: Intersystem Crossing, Electron Spin Polarization and Application As a Novel Photodynamic Therapy Reagent

2021 ◽  
Author(s):  
Yu Dong ◽  
Prashant Kumar ◽  
Partha Maity ◽  
Ivan Kurganskii ◽  
Shujing Li ◽  
...  
Keyword(s):  
Photodynamic Therapy ◽  
Quantum Yield ◽  
Triplet State ◽  
Spin Polarization ◽  
Electron Spin ◽  
Photophysical Properties ◽  
Heavy Atom ◽  
Electron Spin Polarization ◽  
Intersystem Crossing

The photophysical properties of a heavy atom-free Bodipy derivative with twisted π-conjugation framework were studied. Efficient intersystem crossing (ISC. Quantum yield: 56%) and exceptionally long-lived triplet state wereobserved (4.5 ms....

scholarly journals Observation of chiral surface excitons in a topological insulator Bi2Se3

2019 ◽  
Vol 116 (10) ◽  
pp. 4006-4011 ◽  
Author(s):  
H.-H. Kung ◽  
A. P. Goyal ◽  
D. L. Maslov ◽  
X. Wang ◽  
A. Lee ◽  
...  
Keyword(s):  
Polarized Light ◽  
Orbit Coupling ◽  
Experimental Investigations ◽  
Composite Particles ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Excitation Energies ◽  
Circularly Polarized Light ◽  
Pl Emission ◽  
Strong Spin

The protected electron states at the boundaries or on the surfaces of topological insulators (TIs) have been the subject of intense theoretical and experimental investigations. Such states are enforced by very strong spin–orbit interaction in solids composed of heavy elements. Here, we study the composite particles—chiral excitons—formed by the Coulomb attraction between electrons and holes residing on the surface of an archetypical 3D TI,Bi2Se3. Photoluminescence (PL) emission arising due to recombination of excitons in conventional semiconductors is usually unpolarized because of scattering by phonons and other degrees of freedom during exciton thermalization. On the contrary, we observe almost perfectly polarization-preserving PL emission from chiral excitons. We demonstrate that the chiral excitons can be optically oriented with circularly polarized light in a broad range of excitation energies, even when the latter deviate from the (apparent) optical band gap by hundreds of millielectronvolts, and that the orientation remains preserved even at room temperature. Based on the dependences of the PL spectra on the energy and polarization of incident photons, we propose that chiral excitons are made from massive holes and massless (Dirac) electrons, both with chiral spin textures enforced by strong spin–orbit coupling. A theoretical model based on this proposal describes quantitatively the experimental observations. The optical orientation of composite particles, the chiral excitons, emerges as a general result of strong spin–orbit coupling in a 2D electron system. Our findings can potentially expand applications of TIs in photonics and optoelectronics.

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