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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 25, Number 5
BKCSDE 25(5)
May 20, 2004 

Structure and Luminescence Properties of Poly(1-hexyl-3,4-dimethyl-2,5-pyrrolylene)
Jun-Gill Kang*, Tack-Jin Kim, Changmoon Park*, Lee Sang Woo, In Tae Kim
Poly(1-hexyl-3,4-dimethyl-2,5-pyrrolylene), Luminescence, Quantum yield, Structural calculation
A poly(1-hexyl-3,4-dimethyl-2,5-pyrrolylene) (PHDP) was prepared and its luminescence in tetrahydrofuran (THF) was studied. When PHDP is excited by UV light, it produces very strong blue luminescence. The quantum yield of PHDP (Q = 36.9%) is much greater than that of the monomer, 1-hexyl-3,4-dimethylpyrrole (HDP) with Q = 0.61%. The principal luminescence of PHDP has a single decay component with ca. 1 ns, whereas the decay of HDP is complicated. The molecular structure and conformational behavior of HDP and the oligomers up to trimer have been also determined by ab initio Hartree-Fock (HF/6-31G**), density functional theory (DFT-B3LYP/6-31G**), and semiempirical (ZINDO) methods. According to the results of calculations, it is proposed that the enhanced quantum yield of the polymer PHDP results mostly from the π- conjugation between neighboring pyrrole rings.
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