ISSN:
0020-7608
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
An extensive theoretical calculation of the tetraphenyldithiapyranylidene DIPSφ4 molecule by means of the MSXα method is presented. The results obtained permit one to interpret the optical spectrum and the XPS spectrum as well as the charge transfer between DIPSφ4 and planar molecular semiconductor compounds such as TCNQ. To our knowledge, this is the first theoretical determination to date of such a charge transfer ratio from separate parameter-free calculations on large-size molecules.
Zusätzliches Material:
9 Ill.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560350211