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Theoretical Description of Luminescent Effects in β,β-Di(4'-formylphenylethynyl)-4-ethynylstyrene

Published online by Cambridge University Press:  10 February 2011

R. Salcedo ,
P. Guadarrama ,
L.E. Sansores ,
S. Fomine  and
L. Fomina
R. Salcedo
Affiliation:
Insttituto de Investigaciones en Materiales, UNAM, Apartado Postal 70-360, Circuito Exterior S/N, Ciudad Universitaria, Mexico DF 04510, Mexico
P. Guadarrama
Affiliation:
Insttituto de Investigaciones en Materiales, UNAM, Apartado Postal 70-360, Circuito Exterior S/N, Ciudad Universitaria, Mexico DF 04510, Mexico
L.E. Sansores
Affiliation:
Insttituto de Investigaciones en Materiales, UNAM, Apartado Postal 70-360, Circuito Exterior S/N, Ciudad Universitaria, Mexico DF 04510, Mexico
S. Fomine
Affiliation:
Insttituto de Investigaciones en Materiales, UNAM, Apartado Postal 70-360, Circuito Exterior S/N, Ciudad Universitaria, Mexico DF 04510, Mexico
L. Fomina
Affiliation:
Insttituto de Investigaciones en Materiales, UNAM, Apartado Postal 70-360, Circuito Exterior S/N, Ciudad Universitaria, Mexico DF 04510, Mexico
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Abstract

Theoretical calculations at HF/6-31G(d) level were carried out on a series of fully conjugated compounds (4-ethynylbenzaldehyde, β,β-dibromo-4-ethynylstyrene, β,β-Di(4'-formylphenylethynyl)-4-ethynylstyrene and its dimmer) to understand the source of blue emission observed in oligomers of the first and second generation in chloroform solutions. The frontier orbitals are distributed through the framework of the molecules (benzene rings, double and triple bonds and chromophores). Additionally, a configuration interaction approach was applied over β,β-Di(4'-formylphenylethynyl)-4-ethynylstyrene (compound 3) at CIS/6-31G(d) level to modeling excited states and simulate the UV-VIS spectrum experimentally obtained. Calculated transitions corresponded to S0→S1 which are, presumably, responsible for the fluorescence observed.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 560: Symposium E – Luminescent Materials , 1999 , 359
Copyright
Copyright © Materials Research Society 1999

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References

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