Effects of Additional Linkers in Biphenyl-4,4‘-dinitrene on the Low-Lying Singlet−Triplet Energy Gap and Zero-Field Splitting

1997 ◽  
Vol 101 (11) ◽  
pp. 2083-2088 ◽  
Author(s):  
Shigeaki Nimura ◽  
Osamu Kikuchi ◽  
Tsuguyori Ohana ◽  
Akira Yabe ◽  
Shigeo Kondo ◽  
...  
Keyword(s):  
Energy Gap ◽  
Zero Field ◽  
Zero Field Splitting ◽  
Triplet Energy ◽  
Field Splitting

Conformational dependence of electronic spectra and zero-field splitting parameters in 2-naphthylphenylcarbene

1995 ◽  
Vol 73 (11) ◽  
pp. 1869-1874 ◽  
Author(s):  
Olivier Parisel ◽  
Gaston Berthier ◽  
Eva Migirdicyan
Keyword(s):  
Transition Energy ◽  
Zero Field ◽  
Zero Field Splitting ◽  
Triplet Energy ◽  
Field Splitting ◽  
Clear Cut ◽  
Zero Field Splitting Parameter ◽  
Splitting Parameter ◽  
Semi Empirical ◽  
Ci Calculations

Quantum mechanical calculations using ab initio and semi-empirical methods have been carried out for elucidating the electronic structure and geometry of 2-naphthylphenylcarbene conformers. The Z/cis conformer has the lowest ground state triplet energy, the lowest triplet–triplet (T0–T1) transition energy, as well as the largest zero-field splitting parameter D. A clear-cut relationship between the D value and the geometry is pointed out. Keywords: carbenes, conformational isomerism, triplet–triplet transitions, CS-INDO/CI calculations, ZFS D parameters.

Characterization of the triplet state of aromatic esters and nitriles. Evaluation of the steric effect on the triplet of methyl mesitoate

1977 ◽  
Vol 55 (14) ◽  
pp. 2728-2731 ◽  
Author(s):  
D. R. Arnold ◽  
J. R. Bolton ◽  
G. E. Palmer ◽  
K. V. Prabhu
Keyword(s):  
Electron Spin Resonance ◽  
Steric Effect ◽  
Zero Field ◽  
Zero Field Splitting ◽  
Triplet Energy ◽  
Field Splitting ◽  
Aromatic Esters ◽  
Spin Resonance ◽  
Phosphorescence Emission

The phosphorescence emission and electron spin resonance spectra of methyl mesitoate (1) and mesitonitrile (2) have been studied in order to assess the steric effect (inhibition of resonance) in the former. The triplet energy of 1 (80.5 kcal mol−1) is considerably higher than that of 2 (74.2 kcal mol−1) while the zero-field splitting parameters are very similar (1, D/hc = 0.127 cm−1, E/hc = 0.013 cm−1; 2, D/hc = 0.127 cm−1, E/hc = 0.006 cm−1). The triplet energy and zero-field splitting parameters of o-, m-, and p-methyl toluate and o-, m-, and p-tolunitrile are also reported.

Correlating the axial Zero Field Splitting with the slow magnetic relaxation in GdIII SIMs

2021 ◽  
Author(s):  
Júlia Mayans ◽  
Albert Escuer
Keyword(s):  
Magnetic Relaxation ◽  
Zero Field ◽  
Zero Field Splitting ◽  
Field Splitting ◽  
Slow Magnetic Relaxation

A possible relation between the value of the axial Zero Field Splitting and the occurrence of field-induced slow magnetic relaxation has been established for a new gadolinium(iii) compound.

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