Multimode Jahn−Teller and Pseudo-Jahn−Teller Interactions in the Cyclopropane Radical Cation:  Complex Vibronic Spectra and Nonradiative Decay Dynamics

2007 ◽  
Vol 111 (10) ◽  
pp. 1746-1761 ◽  
Author(s):  
T. S. Venkatesan ◽  
S. Mahapatra ◽  
H.-D. Meyer ◽  
H. Köppel ◽  
L. S. Cederbaum
Keyword(s):  
Radical Cation ◽  
Nonradiative Decay ◽  
Vibronic Spectra ◽  
Jahn Teller ◽  
Cation Complex

scholarly journals Direct Observation of Primary C−H Bond Oxidation by an Oxido‐Iron(IV) Porphyrin π‐Radical Cation Complex in a Fluorinated Carbon Solvent

2019 ◽  
Vol 58 (32) ◽  
pp. 10863-10866 ◽  
Author(s):  
Yuma Morimoto ◽  
Yuki Shimaoka ◽  
Yuri Ishimizu ◽  
Hiroshi Fujii ◽  
Shinobu Itoh
Keyword(s):  
Radical Cation ◽  
Direct Observation ◽  
Fluorinated Carbon ◽  
Cation Complex

scholarly journals Structure and dynamics of the radical cation of ethane arising from the Jahn–Teller and pseudo-Jahn–Teller effects

2018 ◽  
Vol 20 (2) ◽  
pp. 1072-1081 ◽  
Author(s):  
U. Jacovella ◽  
C. J. Stein ◽  
M. Grütter ◽  
L. Freitag ◽  
C. Lauzin ◽  
...  
Keyword(s):  
High Resolution ◽  
Radical Cation ◽  
Photoelectron Spectroscopy ◽  
Structure And Dynamics ◽  
Jahn Teller

High-resolution photoelectron spectroscopy has been used to characterize the structure and dynamics of the ethane radical cation (C2H6+).

Description of Bond Pseudorotation, Bond Pseudolibration, and Ring Pseudoinversion Processes Caused by the Pseudo-Jahn–Teller Effect: Fluoro Derivatives of the Cyclopropane Radical Cation

2014 ◽  
Vol 67 (3) ◽  
pp. 435 ◽  
Author(s):  
Wenli Zou ◽  
Dieter Cremer
Keyword(s):  
Radical Cation ◽  
Positive Charge ◽  
Radical Cations ◽  
Molecular Geometry ◽  
Teller Effect ◽  
Curvilinear Coordinates ◽  
Jahn Teller ◽  
Jahn Teller Effect ◽  
Derivatives Of ◽  
Fluoro Derivatives

Curvilinear coordinates are used to describe the molecular geometry and the pseudo-Jahn–Teller surface of F-substituted cyclopropane radical cations using the equation-of-motion coupled cluster EOMIP-CCSD/cc-pVTZ approach. The monofluoro derivative 2 undergoes bond pseudolibration (incomplete bond pseudorotation) between two symmetry-equivalent biradicaloid forms separated by a barrier of 2.2 kcal mol–1 (1 kcal mol–1 = 4.186 kJ mol–1) at low temperature. Bond pseudorotation and ring pseudoinversion have barriers of 12.1 and 16.5 kcal mol–1 respectively. The relative energies of 2 are affected by the distribution of the positive charge in the C3 ring and the formation of a CF bond with partial π character. There is a change of the CF bond length from 1.285 to 1.338 Å along the bond pseudorotation path. The changes of the CF bond outweigh the deformation effects of the C3 ring; however, both are a result of the pseudo-Jahn–Teller effect according to an (A′ + A′′) ⊗ (a′ + a′′) interaction. For the pentafluoro derivative 3 of the cyclopropane radical cation, bond pseudorotation has a barrier of 16.3 kcal mol–1 whereas ring pseudoinversion is hindered by a barrier of 21.7 kcal mol–1. Radical cation 3 is the first example of a trimethylene radical cation.

scholarly journals Direct Observation of Primary C−H Bond Oxidation by an Oxido‐Iron(IV) Porphyrin π‐Radical Cation Complex in a Fluorinated Carbon Solvent

2019 ◽  
Vol 131 (32) ◽  
pp. 10979-10982 ◽  
Author(s):  
Yuma Morimoto ◽  
Yuki Shimaoka ◽  
Yuri Ishimizu ◽  
Hiroshi Fujii ◽  
Shinobu Itoh
Keyword(s):  
Radical Cation ◽  
Direct Observation ◽  
Fluorinated Carbon ◽  
Cation Complex
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