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).

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.

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).

Internal heavy-atom effect on spin–orbit and vibronic–spin–orbit coupling: nπ∗ phosphorescence of 9,10-anthraquinone haloderivatives

1999 ◽  
Vol 248 (2-3) ◽  
pp. 233-246 ◽  
Author(s):  
N.V. Korol'kova ◽  
V.G. Klimenko ◽  
T.A. Kir'yanova ◽  
S.A. Serov ◽  
E.A. Gastilovich
Keyword(s):  
Heavy Atom ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Heavy Atom Effect ◽  
Atom Effect

Protonation salt derivative with heavy-atom effect on phthalocyanine for enhanced in vitro photodynamic therapy

2015 ◽  
Vol 114 ◽  
pp. 93-104 ◽  
Author(s):  
Xianglan Chen ◽  
Yejing Li ◽  
Ao Wang ◽  
Lin Zhou ◽  
Shan Lu ◽  
...  
Keyword(s):  
Photodynamic Therapy ◽  
Heavy Atom ◽  
Heavy Atom Effect ◽  
Atom Effect

Untersuchung zur externen Spin-Bahn-Kopplung bei aromatischen Molekülen / External Spin-Orbit-Coupling in Aromatic Molecules

1976 ◽  
Vol 31 (7) ◽  
pp. 748-753
Author(s):  
J. Friedrich ◽  
G. Weinzierl ◽  
F. Dörr
Keyword(s):  
Nuclear Charge ◽  
Heavy Atom ◽  
Orbit Coupling ◽  
Coupling Mechanism ◽  
Intermolecular Distance ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Overlap Integrals ◽  
Aromatic Molecules ◽  
Atom Effect

Abstract The influence of ethylhalogenes on the polarization of the phosphorescence of naphthalene was studied by means of the photoselection technique. It is shown that with increasing concentration and with increasing nuclear charge of the heavy atom the phosphorescence of naphthalene becomes increasingly depolarized. The influence of the external heavy atom on the Tx- and Tz- substate is stronger than on the Ty-substate. From the concentration dependence of the depolarizatign conclusions concerning the mechanism of the external spin-orbit-coupling are drawn. The dirept spin-orbit-coupling mechanism is ruled out. In the model discussed the variation of the external heavy atom effect with the intermolecular distance is related to overlap integrals.

On the Phosphorescence of Benzologues of Furan , Thiophene , Selenophene , and Tellurophene . A Systematic Study of the Intra -annular Internal Heavy-atom Effect

1989 ◽  
Vol 44 (3) ◽  
pp. 205-209 ◽  
Author(s):  
M. Zander ◽  
G. Kirsch
Keyword(s):  
Systematic Study ◽  
Linear Correlation ◽  
Heavy Atom ◽  
Vibrational Structure ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Coupling Constant ◽  
Atom Effect ◽  
Internal Perturbation ◽  
Phosphorescence Spectra

Phosphorescence in ethanol and n-pentane at 77 K of the benzologues 1-8 of furan, thiophene, selenophene and tellurophene has been investigated. The rate constants of both the radiative (kPT) and non-radiative (kGT) deactivation of the lowest triplet state correlate linearly with where ck denotes the Hückel AO coefficients in the HOMO of the carbon atoms bound to the hetero-atom and ζ is the spin-orbit coupling constant of the hetero-atom present. - The linear correlation observed between kPT and kGT is an example for the Orlandi-Siebrand rule. - The influence of an external heavy-atom perturber (methyl iodide) on phosphorescence lifetimes and the vibrational structure of phosphorescence spectra is the more efficient the less efficient is the internal perturbation caused by the intra-annular heavy-atom.

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