Influence on electronic structure

Seemingly, atomic substitutions in this system have little influence on the structural arrangement and do not modify the electronic properties significantly. 

There is also evidence that individual chlorophyll derivatives exhibit cytostatic and cytotoxic activities against tumor cells. Studies have been started on electronic structures, in particular the electronic state of the phorphyrin macrocycle, and progress in this area is expected regarding photodynamic therapy for tumors, since the strong absorption of hght in the visible region is effective for laser excitation. Nevertheless, httle is known to date about the influences of peripheral groups on the electronic state of the macrocycle n system in chlorophyll derivatives. ... 

In the unstable +2 oxidation state, the valence electron configuration of the group 14 elements corresponds to a completely filled ns orbital. However, the lone pair located at the central metal has often steric influence on the structure. 

Additionally, the axial ligands influence the electronic structure of metalloporphyrins. It is known that axial ligation has a substantial influence on the redox (80,81) and photovoltaic (82) properties... 

However, all this work has been performed on flat (111) surfaces. Small supported metal particles contain mostly edges and comers, which adsorb H stronger than atoms in a (111) flat surface, and may result in a different preferred adsorption site. Moreover, there are strong indications that the support properties influence the electronic structure of the supported Pt... 

INFLUENCE OF IMPURITIES AND DEFECTS ON ELECTRONIC STRUCTURE OF CARBON NANOTUBES... 

This concludes the formulation of Vsoiv.. Two terms remain, though, in the intermolecular interaction potential between quantum chemical region and solvent. These terms are only added to the total energy and therefore only indirectly influence the electronic structure. The first term is a consequence of the finding that the pseudopotential in Eq. (9-8) does not lead to sufficient repulsion at short separations. With SAPT it is shown that higher-order repulsive terms will appear, terms which have a fourth, sixth and so forth order dependence on the overlap. In QMSTAT, these terms are not included in Vsoiv., instead terms like... 

One of the barren regions of chemical thermodynamic values involves fundamental thermal and entropy data for lanthanide compounds despite the fact that these substances provide an unexcelled opportunity for studying the influence of electronic structure on key thermodynamic properties. 

Thus, it is clear that the surrounding protein and solvent have an important influence on the structure and spectra of the copper sites. For reduction potentials and outer-sphere reorganisadon energies, these effects are of the same magnitude as the electronic effects and therefore essendal. We have used three different levels of approximadons for these effects an array of point charges, condnuum models, and combined quantum chemical and classical simuladons. We andcipate that this will be an area of intensive development in the future. 

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