A density functional theory study on the metal binding properties and electronic transitions of dithienopyrole derivatives

Thanakit, P.; Chittratan, P.; Pratontep, S.; Sae-Tang Phromyothin, D.

doi:10.1080/10584587.2014.905372

A density functional theory study on the metal binding properties and electronic transitions of dithienopyrole derivatives

Author(s)

Thanakit, P.

Chittratan, P.

Pratontep, S.

Sae-Tang Phromyothin, D.

Date Issued

July 24, 2014

Type

Conference Paper

DOI

10.1080/10584587.2014.905372

Abstract

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: Pb²⁺> Cu²⁺>Ni²⁺>Co²⁺>Fe²⁺> Hg²⁺>Cd²⁺>Zn²⁺. 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.

Citation

Integrated Ferroelectrics, 155(1), 119-125, 2014

Subjects

cyanoacetic acid

DFT study

metal binding energy