Electronic structure of tetraphenyldithiapyranylidene: A valence effective Hamiltonian theoretical investigation

Viruela-Martín, R.; Viruela-Martín, P. M.; Ortí, E.
March 1992
Journal of Chemical Physics;3/15/1992, Vol. 96 Issue 6, p4474
Academic Journal
We present a theoretical investigation of the electronic structure of tetraphenyldithiapyranylidene (DIPS[uppercase_phi_synonym]4) using the nonempirical valence effective Hamiltonian (VEH) method. Molecular geometries are optimized at the semiempirical PM3 level which predicts an alternating nonaromatic structure for the dithiapyranylidene (DIPS) framework. The VEH one-electron energy level distribution calculated for DIPS[uppercase_phi_synonym]4 is presented as a theoretical XPS simulation and is analyzed by comparison to the electronic structure of its molecular components DIPS and benzene. The theoretical VEH spectrum is found to be fully consistent with the experimental solid-state x-ray photoelectron spectroscopy (XPS) spectrum and an excellent quantitative agreement between theory and experiment is achieved when comparing the energies of the main peaks. A detailed interpretation of all the experimental photoemission bands is reported in the light of the VEH results.


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