Energy charge-transfer

Stone A J 1993 Computation of charge-transfer energies by perturbation theory Chem. Phys. Lett. 211 101... 

Kinetic characteristics for the different compounds are given by Darrie et al. [912]. It was concluded, from comparisons of the values of E found with spectroscopically determined charge transfer energies, that the activa-... 

Fig. 5 Mulliken dependence of the charge-transfer energy in the series of dibromine complexes with alkyl and chloro-substituted arenes and alkene donors (data from [45,65])...

Gresh N, Claverie P, Pullman A (1982) Computations of intermolecular interactions Expansion of a charge-transfer energy contribution in the framework of an additive procedure. Applications to hydrogen-bonded systems. Int J Quant Chem 22 199... 

Class 3 fluorophores linked, via a spacer or not, to a receptor. The design of such sensors, which are based on molecule or ion recognition by a receptor, requires special care in order to fulfil the criteria of affinity and selectivity. These aspects are relevant to the field of supramolecular chemistry. The changes in photophysical properties of the fluorophore upon interaction with the bound analyte are due to the perturbation by the latter of photoinduced processes such as electron transfer, charge transfer, energy transfer, excimer or exciplex formation or disappearance, etc. These aspects are relevant to the field of photophysics. In the case of ion recognition, the receptor is called an ionophore, and the whole molecular sensor is... 

Unlike the situation for charge transfer energies, excitations are expected to be quite sensitive to spin state (triplet vs. quintet) and the presence of axial ligands. Calculations of transitions for high-spin five-coordinate iron porphyrins will be presented elsewhere. 

The basis set superposition error [13] has been ehminated from the calculation of charge transfer energies. 

Nevertheless, the data in Table 3.5 reveal an important difference between classical hydrogen bonding and dihydrogen bonds. In fact, since in O- - -H conventional bonds the electrostatic component is followed by charge transfer energy while the polarization contribntion iipL is very small, classical hydrogen bonds can be formulated as... 

Diffused reflectance spectra in the UV-VIS region were examined to characterize the structure of vanadium species supported on the AIPO -S surface. The value of the election-charge-transfer energy was reported to be strongly influenced by the number of ligands of the central vanadium ions and give information on the symmetry of the vanadium ions in the clusters [21,22]. 

John, W., Particle-Surface Interactions Charge Transfer, Energy Loss, Resuspension, and Deagglomeration, Aerosol Sci. Technol., 23, 2-24 (1995). 

Bond type Example Total interaction energy, -A (kJ/mol) Electrostatic energy, (kJ/mol) Charge-transfer energy, (kJ/mol)... 

Franck-Condon terms are neglected, the exciplex (charge-transfer) energy relative to the unexcited configuration energy is given approximately by... 

Accordingly, at a given value where the is maximum, increasing is accompanied by an increase in T. The observation of a maximum around an optimal value of or Cu-O distance can therefore be traced to the optimal Ajtp value or of the Cu-O charge-transfer energy. 

Table 4.2. Intervalence charge transfer energies from optical spectra of mixed-valence minerals... 

For a variety of minerals listed in table 4.2, Fe2+ —> Fe3 IVCT transitions have been assigned to a range of energies spanning 9,700 cm-1 to 18,500 cm-1. These data enable two widely held beliefs to be examined first, that the charge transfer energies should decrease with decreasing separation between the inter-... 

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