Metallomacrocycle complex bridged polymers: electronic structures of -[MacM(L)](n)

Mendizabal, F; Olea Azar C.; Zapata-Torres, G; Eisner, F

Abstract

The electronic structures of one-dimensional metallomacrocycles with bidentate bridging ligands, such as -[MacM(L)]n (Mac = phthalocyaninato dianion, tetrabenzoporphyrinato dianion; M = Fe(II), Ru(II), Os(II); L = dabco, pyrazine, triazine, tetrazine (tz), 4,4?-bipyridine, bipyridyacetylene, bis(4-pyridyl)ethylene, bis(4-pyridyl)bencene) have been studied using the tight-binding solid state extended Hückel. The results of this study have shown that the intrinsic semiconductivity properties depend on several factors: (i) the valence band is composed largely of the transition metal dxy orbital; and (ii) the conduction band is composed of a mixture between the macrocycle and bridged orbitals for systems formed by pyrazine, triazine, bipyridine, bipyridyacetylene, etc. However, this composition is different when the ligand tetrazine is 7used. Such a band is formed by the ? system of tetrazine ligand. © 2001 Elsevier Science B.V. All rights reserved.

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Título según WOS: Metallomacrocycle complex bridged polymers: electronic structures of -[MacM(L)](n)
Título según SCOPUS: Metallomacrocycle complex bridged polymers: Electronic structures of-[MacM(L)]n
Título de la Revista: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Volumen: 543
Editorial: ELSEVIER SCIENCE BV
Fecha de publicación: 2001
Página de inicio: 23
Página final: 37
Idioma: English
URL: http://linkinghub.elsevier.com/retrieve/pii/S0166128000008289
DOI:

10.1016/S0166-1280(00)00828-9

Notas: ISI, SCOPUS