Spectroscopic and quantum chemical characterization of the ground and lowest excited singlet and triplet states of halo- and nitro-harmines in aqueous media

2021 ◽  
Author(s):  
Maria Paula Denofrio ◽  
Fernando Diego Villarruel ◽  
Rosa Erra-Balsells ◽  
Peter R Ogilby ◽  
Ezequiel Wolcan ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Photophysical Properties ◽  
Aqueous Media ◽  
Chemical Characterization ◽  
Triplet States ◽  
Excited Singlet ◽  
Singlet And Triplet States ◽  
Biotechnological Processes

Halogenated and nitro β-carboline (βCs) alkaloids have garnered increasing interest for their role in a broad range of biological, pharmacological and biotechnological processes. Addressing their spectroscopic and photophysical properties provide...

scholarly journals Photophysical Properties of Nitrated and Halogenated Phosphorus Tritolylcorrole Complexes: Insights from Theory

Molecules ◽  
2018 ◽  
Vol 23 (11) ◽  
pp. 2779 ◽  
Author(s):  
Marta Alberto ◽  
Bruna De Simone ◽  
Gloria Mazzone ◽  
Nino Russo ◽  
Marirosa Toscano
Keyword(s):  
Excited States ◽  
Density Functional ◽  
Energy Gap ◽  
Photophysical Properties ◽  
Intersystem Crossing ◽  
Triplet States ◽  
Excited Singlet ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Singlet And Triplet States

The photophysical properties of a series of nitrated and halogenated phosphorus tritolylcorrole complexes were studied in dichloromethane solvent by using the density functional theory. Particular emphasis was given to the absorption spectra, the energy gap between the excited singlet and triplet states, and the magnitude of the spin-orbit couplings for a series of possible intersystem crossing channels between those excited states. The proposed study provides a better description of the photophysical properties of these systems while giving insights into their possible use as photosensitizers in photodynamic therapy.

Tuning the Photophysical Properties ofanti-B18H22: Efficient Intersystem Crossing between Excited Singlet and Triplet States in New 4,4′-(HS)2-anti-B18H20.

2013 ◽  
Vol 52 (16) ◽  
pp. 9266-9274 ◽  
Author(s):  
Vicenta Saurí ◽  
Josep M. Oliva ◽  
Drahomír Hnyk ◽  
Jonathan Bould ◽  
Jakub Braborec ◽  
...  
Keyword(s):  
Photophysical Properties ◽  
Intersystem Crossing ◽  
Triplet States ◽  
Excited Singlet ◽  
Singlet And Triplet States

ChemInform Abstract: Synthesis, Structure Determination, and Quantum-Chemical Characterization of an Alternate HgNCN Polymorph.

ChemInform ◽  
2010 ◽  
Vol 33 (43) ◽  
pp. no-no
Author(s):  
Xiaohui Liu ◽  
Paul Mueller ◽  
Peter Kroll ◽  
Richard Dronskowski
Keyword(s):  
Structure Determination ◽  
Quantum Chemical ◽  
Chemical Characterization
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