Performance of the M06 family of functionals in predicting the charge transfer transition energies of molecular complexes of TCNE with a series of methylated indoles

2015 ◽  
Vol 1068 ◽  
pp. 123-127 ◽  
Author(s):  
Amit S. Tiwary ◽  
Kakali Datta ◽  
Asok K. Mukherjee
Keyword(s):  
Charge Transfer ◽  
Molecular Complexes ◽  
Charge Transfer Transition ◽  
Transition Energies

scholarly journals Optical anisotropy and charge-transfer transition energies in BiFeO3from 1.0 to 5.5 eV

2011 ◽  
Vol 83 (10) ◽  
Author(s):  
S. G. Choi ◽  
H. T. Yi ◽  
S.-W. Cheong ◽  
J. N. Hilfiker ◽  
R. France ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Optical Anisotropy ◽  
Charge Transfer Transition ◽  
Transition Energies

Application of time-resolved linear dichroism spectroscopy: Intensity borrowing in charge transfer complex absorption spectra

2003 ◽  
Vol 81 (6) ◽  
pp. 567-574
Author(s):  
Dustin Levy ◽  
Bradley R Arnold
Keyword(s):  
Charge Transfer ◽  
Charge Transfer Complex ◽  
Chlorinated Solvents ◽  
Linear Dichroism ◽  
Charge Transfer Transition ◽  
Time Resolved ◽  
Transition Energies ◽  
Charge Transfer Transitions ◽  
Donor Acceptor ◽  
Influence Of Solvent

Time-resolved linear dichroism spectroscopy has been used to study the influence of solvent on the charge transfer complex formed between hexamethylbenzene and 1,2,4,5-tetracyanobenzene. It was shown that cyano-substituted solvents induce a 1500 cm–1 increase in the charge transfer transition energies relative to those observed in chlorinated solvents. Furthermore, the angle between the charge transfer absorption transition moments and the photochemically produced radical anion absorption transition moment, after relaxation, has been measured for this complex in several solvents. A simple model was used to correlate the angles measured using time-resolved linear dichroism spectroscopy with the extent of localized excitation mixed into the charge transfer transitions. These measurements reveal that different charge transfer transitions borrow intensity from the localized excitation to different extents. By using different excitation wavelengths, the partitioning of the borrowed intensity among the charge transfer transitions of this complex could be evaluated for the first time.Key words: 1,2,4,5-tetracyanobenzene, hexamethylbenzene, donor–acceptor complex, photoinduced electron transfer, photoselection.

SOLVENT SHIFTS IN CHARGE-TRANSFER SPECTRA. INFLUENCE OF DONOR STRENGTH

1966 ◽  
Vol 44 (20) ◽  
pp. 2405-2407 ◽  
Author(s):  
H. M. Rosenberg ◽  
E. Eimutis ◽  
D. Hale
Keyword(s):  
Refractive Index ◽  
Dipole Moment ◽  
Excited State ◽  
Charge Transfer ◽  
Charge Transfer Transition ◽  
Transition Energies ◽  
Solvent Shifts ◽  
Excited State Dipole Moment

The charge-transfer transition energies for a series of methylbenzene–tetracyanoethylene complexes in four solvents are reported. The charge-transfer transition energies are found to decrease with increasing solvent refractive index. The magnitude of the decrease appears to be a function of donor strength. It is inferred that the excited state dipole moment decreases with increasing donor strength for these complexes.

Dipole moments, charge-transfer parameters, and ionization potentials of the methyl-substituted benzene–tetracyanoethylene complexes

1970 ◽  
Vol 48 (2) ◽  
pp. 299-305 ◽  
Author(s):  
R. K. Chan ◽  
S. C. Liao
Keyword(s):  
Charge Transfer ◽  
Carbon Tetrachloride ◽  
Dipole Moments ◽  
Ionization Potentials ◽  
Charge Transfer Complexes ◽  
Variation Principle ◽  
Charge Transfer Transition ◽  
Transition Energies ◽  
Vertical Ionization Potentials ◽  
Transfer Parameters

The dipole moments of a series of charge-transfer complexes of methylbenzenes with tetracyano-ethylene in carbon tetrachloride solutions at 25 °C and the various parameters derived from Mulliken's theory have been evaluated. The energies of various states of the complexes were calculated via their relationships with the parameters, charge-transfer transition energies, and heats of formation of the complexes by means of the variation principle. Vertical ionization potentials of the donors were obtained from the calculated energies of the dative structures of the complexes. The dipole moments contributed from the charge-transfer interaction can also be reasonably interpreted as charge-transfer energies in terms of vertical ionization potentials of the donors.

Colossal Barocaloric Effect by Large Latent Heat Produced by First‐Order Intersite‐Charge‐Transfer Transition

2021 ◽  
pp. 2009476
Author(s):  
Yoshihisa Kosugi ◽  
Masato Goto ◽  
Zhenhong Tan ◽  
Asaya Fujita ◽  
Takashi Saito ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Latent Heat ◽  
Charge Transfer Transition ◽  
First Order
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