Aryl Sulfoxide Radical Cations. Generation, Spectral Properties, and Theoretical Calculations

2006 ◽  
Vol 110 (32) ◽  
pp. 9940-9948 ◽  
Author(s):  
Enrico Baciocchi ◽  
Tiziana Del Giacco ◽  
Maria Francesca Gerini ◽  
Osvaldo Lanzalunga
Keyword(s):  
Spectral Properties ◽  
Theoretical Calculations ◽  
Radical Cations

scholarly journals Substituent Effects on EI-MS Fragmentation Patterns of 5-Allyloxy-1-aryl-tetrazoles and 4-Allyl-1-aryl-tetrazole-5-ones; Correlation with UV-Induced Fragmentation Channels

Molecules ◽  
2021 ◽  
Vol 26 (11) ◽  
pp. 3282
Author(s):  
Alina Secrieru ◽  
Rabah Oumeddour ◽  
Maria L. S. Cristiano
Keyword(s):  
Theoretical Calculations ◽  
Substituent Effects ◽  
Radical Cations ◽  
Electronic Effects ◽  
Diverse Range ◽  
The Matrix ◽  
Electron Impact Mass ◽  
Fragmentation Patterns ◽  
Tetrazole Derivatives ◽  
Impact Mass

1,4- and 1,5-disubstituted tetrazoles possess enriched structures and versatile chemistry, representing a challenge for chemists. In the present work, we unravel the fragmentation patterns of a chemically diverse range of 5-allyloxy-1-aryl-tetrazoles and 4-allyl-1-aryl-tetrazolole-5-ones when subjected to electron impact mass spectrometry (EI-MS) and investigate the correlation with the UV-induced fragmentation channels of the matrix-isolated tetrazole derivatives. Our results indicate that the fragmentation pathways of the selected tetrazoles in EI-MS are highly influenced by the electronic effects induced by substitution. Multiple pathways can be envisaged to explain the mechanisms of fragmentation, frequently awarding common final species, namely arylisocyanate, arylazide, arylnitrene, isocyanic acid and hydrogen azide radical cations, as well as allyl/aryl cations. The identified fragments are consistent with those found in previous investigations concerning the photochemical stability of the same class of molecules. This parallelism showcases a similarity in the behaviour of tetrazoles under EI-MS and UV-irradiation in the inert environment of cryogenic matrices of noble gases, providing efficient tools for reactivity predictions, whether for analytical ends or more in-depth studies. Theoretical calculations provide complementary information to articulate predictions of resulting products.

First principles study of organic sensitizers for dye sensitized solar cells: effects of anchoring groups on optoelectronic properties and dye aggregation

2016 ◽  
Vol 18 (2) ◽  
pp. 1071-1081 ◽  
Author(s):  
Santhanamoorthi Nachimuthu ◽  
Wei-Chieh Chen ◽  
Ermias Girma Leggesse ◽  
Jyh-Chiang Jiang
Keyword(s):  
Solar Cells ◽  
First Principles ◽  
Spectral Properties ◽  
Theoretical Calculations ◽  
Dye Sensitized Solar Cells ◽  
Dye Sensitized ◽  
Dye Aggregation ◽  
Anchoring Groups ◽  
Sensitized Solar Cells ◽  
Organic Sensitizers

Efficient organic sensitizers with improved spectral properties and less aggregation have been proposed for practical DSSCs based on theoretical calculations.

The influence of substituents on spectral properties of radical-cations and dications derived from certain phenothiazines

1975 ◽  
Vol 12 (2) ◽  
pp. 397-399 ◽  
Author(s):  
Edward R. Biehl ◽  
Huh-Sun Chiou ◽  
Scott Kennard ◽  
Joe Keepers ◽  
P. C. Reeves
Keyword(s):  
Spectral Properties ◽  
Radical Cations ◽  
Influence Of Substituents

Structures of 4-substituted thioanisole radical cations studied by time-resolved resonance Raman spectroscopy during pulse radiolysis and theoretical calculations

RSC Advances ◽  
2016 ◽  
Vol 6 (111) ◽  
pp. 109334-109339 ◽  
Author(s):  
Sachiko Tojo ◽  
Mamoru Fujitsuka ◽  
Tetsuro Majima
Keyword(s):  
Raman Spectroscopy ◽  
Pulse Radiolysis ◽  
Dft Calculation ◽  
Theoretical Calculations ◽  
Resonance Raman Spectroscopy ◽  
Resonance Raman ◽  
Radical Cations ◽  
Time Resolved ◽  
Spin Distributions

The structures of 4-substituted thioanisole radical cations were studied by time-resolved resonance Raman spectroscopy during pulse radiolysis and DFT calculation, indicating importance of charge and spin distributions toward the dimerization.

Theoretical Calculations on the Cycloreversion of Oxetane Radical Cations

2005 ◽  
Vol 109 (11) ◽  
pp. 2602-2607 ◽  
Author(s):  
M. Angeles Izquierdo ◽  
Luis R. Domingo ◽  
Miguel A. Miranda
Keyword(s):  
Theoretical Calculations ◽  
Radical Cations

Structure, stability and spectral properties of seleno[n]helicenes (n = 1–10)

2020 ◽  
Vol 44 (2) ◽  
pp. 428-441
Author(s):  
Rahul Kumar ◽  
Dilip Kumar Maity
Keyword(s):  
Excited State ◽  
Spectral Properties ◽  
Radical Cations ◽  
Strong Absorption ◽  
Structure Stability ◽  
Absorption Bands ◽  
Stable Structures

The most stable structures of seleno[n]helicenes (n = 3–10) are flexible and helical in nature. The excited state results show that many of the seleno[n]helicene radical cations have strong absorption bands in the IR region.

ChemInform Abstract: SYN AND ANTI BENT HYDRAZINE RADICAL CATIONS. EFFECT OF Σ,Π MIXING ON SPECTRAL PROPERTIES

1985 ◽  
Vol 16 (19) ◽  
Author(s):  
S. F. NELSEN ◽  
S. C. BLACKSTOCK ◽  
N. P. YUMIBE ◽  
T. B. FRIGO ◽  
J. E. CARPENTER ◽  
...  
Keyword(s):  
Spectral Properties ◽  
Radical Cations
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