Inversion Processes in Phosphines and Their Radical Cations:  When Is a Pseudo-Jahn−Teller Effect Operative?†

1998 ◽  
Vol 102 (32) ◽  
pp. 6549-6557 ◽  
Author(s):  
Steven Creve ◽  
Minh Tho Nguyen
Keyword(s):  
Radical Cations ◽  
Teller Effect ◽  
Jahn Teller ◽  
Jahn Teller Effect

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.

Jahn-Teller effect

AccessScience ◽  
2015 ◽  
Keyword(s):  
Teller Effect ◽  
Jahn Teller ◽  
Jahn Teller Effect

EPR of Cu2+-doped Cs2CO3and CsHCO3: evidence of the Jahn–Teller effect

2009 ◽  
Vol 164 (2) ◽  
pp. 132-137
Author(s):  
Fevzi Köksal ◽  
Dilek Demir ◽  
Rahmi Köseoğlu
Keyword(s):  
Teller Effect ◽  
Jahn Teller ◽  
Jahn Teller Effect

Jahn-Teller effect and EPR of CrO3−4 centres in x-irradiated 3CdSO4 · 8H2O crystals

1994 ◽  
Vol 55 (8) ◽  
pp. 727-735 ◽  
Author(s):  
M. Salagram ◽  
T.S.N. Murthy ◽  
K. Madhukar ◽  
C.S. Sunandana
Keyword(s):  
Teller Effect ◽  
Jahn Teller ◽  
Jahn Teller Effect

Cooperative Jahn-Teller effect in NdMn1-xFexO3+δ (0 ≤ x ≤ 0.2)

2020 ◽  
pp. 157612
Author(s):  
Matúš Mihalik ◽  
Kornel Csach ◽  
Viktor Kavečanský ◽  
Marián Mihalik
Keyword(s):  
Teller Effect ◽  
Jahn Teller ◽  
Jahn Teller Effect

scholarly journals Interplay between multipolar spin interactions, Jahn-Teller effect, and electronic correlation in a Jeff=32 insulator

2021 ◽  
Vol 103 (10) ◽  
Author(s):  
Dario Fiore Mosca ◽  
Leonid V. Pourovskii ◽  
Beom Hyun Kim ◽  
Peitao Liu ◽  
Samuele Sanna ◽  
...  
Keyword(s):  
Teller Effect ◽  
Electronic Correlation ◽  
Spin Interactions ◽  
Jahn Teller ◽  
Jahn Teller Effect

Suppressing interlayer-gliding and Jahn-Teller effect in P2-type layered manganese oxide cathode via Mo doping for sodium-ion batteries

2021 ◽  
pp. 130813
Author(s):  
Lin Zhang ◽  
Chenchen Wang ◽  
Yanchen Liu ◽  
Meng Ren ◽  
Juan Du ◽  
...  
Keyword(s):  
Manganese Oxide ◽  
Sodium Ion ◽  
Teller Effect ◽  
Sodium Ion Batteries ◽  
Mo Doping ◽  
Oxide Cathode ◽  
Jahn Teller ◽  
Jahn Teller Effect ◽  
Layered Manganese Oxide
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