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Author: search.filters.author.Chittratan, P.Subject: search.filters.subject.cyanoacetic acid

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    A density functional theory study on the metal binding properties and electronic transitions of dithienopyrole derivatives
    (2014-07-24)
    Thanakit, P.
    ;
    Chittratan, P.
    ;
    Pratontep, S.
    ;
    Sae-Tang Phromyothin, D.
    The metal binding energies and electronic properties of the complexes M-Py1A (M: Cd, Fe, Co, Cu, Hg, Ni, Pb, Zn; Py1A = deprotonated cyanoacetic) were studied using density functional theory (DFT) with B3LYP method. Comparative metal binding energies of metal complexes are as follows: Pb<sup>2+</sup>> Cu<sup>2+</sup>>Ni<sup>2+</sup>>Co<sup>2+</sup>>Fe<sup>2+</sup>> Hg<sup>2+</sup>>Cd<sup>2+</sup>>Zn<sup>2+</sup>. The electronic transitions of Fe, Ni, Co, Zn, Cd, Hg, Cu, and Pb are assigned as LLCT, LLCT, LMCT, LMCT, LMCT/LLCT, MLCT and LMCT, respectively. Solvation effect of Cu-Py1A complex was calculated in gas phase and tetrahydrofuran(THF). The results provide slightly red-shifted spectra from 540 to 541 nm. © 2014 Taylor & Francis Group, LLC.