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Charge and spin transfer and optical properties in conducting porphyrin compounds (1991)

Liang, X. L. ; Flores, S. ; Ellis, D. E. ; [et al.]

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 95 (1991), S. 403-417

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ISSN: 1089-7690

Source: AIP Digital Archive

Topics: Physics , Chemistry and Pharmacology

Notes: Anisotropic materials made from stacked macrocycles have potential applications as organic conductors and nonlinear optical materials. Using self-consistent-field local density theory, we have been exploring the ground and excited state electronic structures of metal substituted tetraazaporphyrins, phthalocyanines, and tetrabenzoporphyrins. The calculated and measured polarized optical absorption peaks are in satisfactory agreement. The theoretical dipole oscillator strengths provide absolute intensities for verification of transition assignments, which are helpful for identifying low-lying states and excitation mechanisms.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1063/1.461442

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