• Title/Summary/Keyword: Pyrrole

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Theoretical Analysis on Molecular Magnetic Properties of N-Confused Porphyrins and Its Derivatives

  • Wei, Wei;Bai, Fu-Quan;Xia, Bao-Hui;Zhang, Hong-Xing
    • Bulletin of the Korean Chemical Society
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    • 제33권9호
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    • pp.2937-2942
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    • 2012

  • We have theoretically investigated the magnetic properties of N-confused porphyrin (NCP), tetraphenyl-N-confused porphyrin (TPNCP) and their substituted derivatives with O, S and Se heteroatoms (2ONCP, 2STPNCP, 2SeNCP, 2OTPNCP, etc.) by using DFT method. In the minimum energy structures of the 2OTPNCP, the two couples opposite phenyl substitutes are staggered. In the case of TPNCP, 2STPNCP and 2SeTPNCP, two phenyls being respectively close to or opposite to N-confused pyrrole are found to be pointed the same direction, whilst others are in the opposite direction. Based on the equilibrium structures, the $^1H$ chemical shifts and nucleus-independent chemical shifts (NICS) are calculated in this paper. The ${\pi}$ current density being induced by the tridimensional perpendicular magnetic field transmits the inner section of the pyrrole segments for NCP and TPNCP. As for their substituted derivatives with O, S and Se atoms, the current path passes through the outer section of the two heterorings. The NICS values at the ring critical points of the heterorings are much lower (in absolute value) than those of which is at the center of an isolated pyrrole molecule. The $^1H$ NMR for ${\beta}H$ atoms of the heterorings decreases from O, S to with Se.

  • https://doi.org/10.5012/bkcs.2012.33.9.2937 인용 PDF KSCI

친핵성 용매하에서 전도성 Polypyrrole의 전기화학적 합성 (Electrochemical Synthesis of Conducting Polypyrrole in Nucleophilic Solvent)

  • 이홍기;박수길;심미자;김상욱;이주성
    • 공업화학
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    • 제5권4호
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    • pp.616-623
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    • 1994

  • N, N-dimethylformamide(DMF)와 dimethylsulfoxide(DMSO)와 같은 친핵성 용매에 protic acid인 p-toluenesulfonic acid 또는 benzenesulfonic acid를 지지전해질로 사용하여 전도성 polypyrrole 필름을 전해 합성하였다. Cyclic voltammogram을 통해 전기화학적 반응거동을 조사한 결과 0.65, 0.85, 1.12V vs. $Ag/AgNO_3$에서 모노머의 초기산화와 전극에서의 생성 모노머의 폴리머 성장, 그리고 약간의 분해에 해당되는 peak를 확인할 수 있었다. 전류-시간 곡선에서 전위가 증가하거나 pyrrole의 농도가 증가할 때 전류값이 증가함에 따라 nucleation에 의한 폴리머의 성장반응이라 추정하였다. 전류가 시간의 제곱에 직선성일 때 $log(I/t^2)$과 전위와의 plot으로부터 n-value가 2.3정도임을 알았다. 전해중합시의 pyrrole 또는 protic acid의 농도가 증가함에 따라 생성 film의 전도도가 증가하였다. 인장강도와 연신율을 측정하여 기계적 물성을 검토하였으며 SEM을 이용하여 표면 morphology도 확인하였다.

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