Theoretical investigation on the effects of π-conjugation attenuation of poly(p-phenylenevinylene) polymers upon incorporating 2,2′-bipyridines

An unsystematic molecule PPV-Alq 3 [3-(4-((E)-2-(8-hydroxy-3-(4-styrylstyryl)quinolin-Alq 2 -6-yl)vinyl)-styryl)-6-(4-styrylstyryl)quinolin-8-olate-Alq 2 ; q＝8-quinolinolate], which combines poly(p-phenylenevinylene) with tris(8-quinolinolate)aluminum, has been studied using a localized-density-matrix method. The absorption spectra and electronic transition properties were analyzed and compared with both intermediate neglect of the differential overlap method and the localized-density-matrix method. Great efforts have been made on investigating conjugated system on the absorption properties as these can be particularly important for many applications. Two different absorptions of the special molecule, tris(8-quinolinolate)aluminum grafted on poly(p-phenylenevinylene) units, were further discussed with density matrices. For the molecule, the first absorption peak is at 413 nm near the purple light. Two 8-hydroxyquinolines have very slight electronic transition properties. Another absorption peak is at 237 nm. The second characteristic peak of molecule is completely different from that of the first one, which comes from contribution of 8-hyroxyquinolines in the two different side chains. Our studies show that electronic transition properties of poly(p-phenylenevinylene) can be effectively tuned by grafting tris(8-quinolinolate)-aluminum on poly(p-phenylenevinylene) from the standpoint of transition energies, frontier molecular orbitals and density matrices.

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Theoretical Investigation on Electronic Transition of Tris(8‐quinolinolate) Aluminum Grafted on Poly(p‐phenylenevinylene) Units with the Localized‐density‐matrix Method

Sun

Zhang

Yang

et al. 2009

Chin. J. Chem.

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Multidentate Pyridyl‐Based Ligands in the Coordination‐Driven Self‐Assembly of Palladium Metallo‐Macrocycles

Brusilowskij¹,

Schalley²

2010

Eur J Org Chem

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In the current study, a convenient way is presented to synthesize one ditopic and two tetratopic pyridine-based ligands, which are then used to construct metallo-supramolecular polygons. The tetratopic ligands offer two different metalbinding sites, one central 2,2Ј-bipyridine, which can act as a chelate ligand, and two separate pyridine rings, which mediate assembly formation. The three ligands differ with respect to their conformational flexibility. While a biphenyl core allows the ligand to adjust its conformation as needed, a bipyridine core strongly prefers a divergent arrangement of the additional pyridine binding sites, but can be fixed in a cisoid conformation by metal complexation to the bipyridine. Instead, a phenanthroline core already fixes the pyridinyl-

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Theoretical study on electronic spectrum properties of group 12 bis-metal (II) complexes of [26]hexaphyrin(1.1.1.1.1.1)

Sun

Liu

Jiang

et al. 2011

Computational and Theoretical Chemistry

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Theoretical investigation on the effects of π-conjugation attenuation of poly(p-phenylenevinylene) polymers upon incorporating 2,2′-bipyridines

Cited by 9 publications

References 18 publications

Theoretical Investigation on Electronic Transition of Tris(8‐quinolinolate) Aluminum Grafted on Poly(p‐phenylenevinylene) Units with the Localized‐density‐matrix Method

Theoretical Investigation on Electronic Transition of Tris(8‐quinolinolate) Aluminum Grafted on Poly(p‐phenylenevinylene) Units with the Localized‐density‐matrix Method

Multidentate Pyridyl‐Based Ligands in the Coordination‐Driven Self‐Assembly of Palladium Metallo‐Macrocycles

Theoretical study on electronic spectrum properties of group 12 bis-metal (II) complexes of [26]hexaphyrin(1.1.1.1.1.1)

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