Correlation contributions to the radical cation states of linear even polyenes: An open-shell RHF-CNDO/S(CI) analysis of the optical and photoelectron spectra

1986 ◽  
Vol 29 (1) ◽  
pp. 35-60 ◽  
Author(s):  
Richard W. Bigelow
Keyword(s):  
Radical Cation ◽  
Open Shell ◽  
Photoelectron Spectra

Open-shell singlet diradicaloid difluoreno[4,3-b:3′,4′-d]furan and its radical cation and dianion

2020 ◽  
Vol 56 (44) ◽  
pp. 5881-5884 ◽  
Author(s):  
Sakura Mori ◽  
Motoko Akita ◽  
Shuichi Suzuki ◽  
Motoko S. Asano ◽  
Michihisa Murata ◽  
...  
Keyword(s):  
Radical Cation ◽  
Open Shell ◽  
Furan Derivative

We report difluoreno[4,3-b:3′,4′-d]furan derivative as a stable open-shell singlet diradicaloid.

Photoelektronen-Spektren und Moleküleigenschaften, LXIX [1, 2]. Moleküle mit S·̱·̱̱·̱·̱·̱̱·̱N-Mehrfachbindungen / Photoelectron Spectra and Molecular Properties, LXIX [1,2]. Molecules with S·̱·̱̱·̱·̱·̱̱·̱N Multiple Bonds

1978 ◽  
Vol 33 (3) ◽  
pp. 284-290 ◽  
Author(s):  
Bahman Solouki ◽  
Hans Bock ◽  
Oskar Glemser
Keyword(s):  
Radical Cation ◽  
Molecular Properties ◽  
Photoelectron Spectra ◽  
Multiple Bonds ◽  
Related Compounds ◽  
Cndo Calculations

The He(I) photoelectron spectra of the following molecules with S·̱·̱̱·̱·̱·̱̱·̱N multiple bondsare assigned by radical cation state comparison between the chemically related compounds as well as by MO models based on CNDO calculations. From the ionisation energies of the O=S=O/HN=S=O pair a parameter απSN can be deduced, which proves to be useful in the discussion of other SN compounds like R3C-N=S=O and RN=S=NR.

scholarly journals A crystalline radical cation derived from Thiele’s hydrocarbon with redox range beyond 1 V

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Ying Kai Loh ◽  
Petra Vasko ◽  
Caitilín McManus ◽  
Andreas Heilmann ◽  
William K. Myers ◽  
...  
Keyword(s):  
Radical Cation ◽  
Radical Cations ◽  
Redox System ◽  
Open Shell ◽  
Crystalline Form ◽  
Organic Radicals ◽  
Redox States ◽  
Redox Stability ◽  
Synthetic Approaches ◽  
Enhanced Stability

AbstractThiele’s hydrocarbon occupies a central role as an open-shell platform for new organic materials, however little is known about its redox behaviour. While recent synthetic approaches involving symmetrical carbene substitution of the CPh2 termini yield isolable neutral/dicationic analogues, the intervening radical cations are much more difficult to isolate, due to narrow compatible redox ranges (typically < 0.25 V). Here we show that a hybrid BN/carbene approach allows access to an unsymmetrical analogue of Thiele’s hydrocarbon 1, and that this strategy confers markedly enhanced stability on the radical cation. 1•+ is stable across an exceptionally wide redox range (> 1 V), permitting its isolation in crystalline form. Further single-electron oxidation affords borenium dication 12+, thereby establishing an organoboron redox system fully characterized in all three redox states. We perceive that this strategy can be extended to other transient organic radicals to widen their redox stability window and facilitate their isolation.

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