A Density Functional Theory Study on the Metal Binding Properties and Electronic Transitions of Dithienopyrole Derivatives

被引：2

作者：

Thanakit, P. ^{[1
]}

Chittratan, P. ^{[1
,2
]}

Pratontep, S. ^{[1
,2
,3
]}

Phromyothin, D. Sae-Tang ^{[1
,2
,3
]}

机构：

[1] King Mongkuts Inst Technol Ladkrabang, Coll Nanotechnol, Bangkok 10520, Thailand

[2] CHE, Thailand Ctr Excellence Phys, Bangkok 10400, Thailand

[3] Nanotec KMITL Ctr Excellence Nanoelect Device, Bangkok 10520, Thailand

来源：

INTEGRATED FERROELECTRICS | 2014年 / 155卷 / 01期

关键词：

DFT study; metal binding energy; cyanoacetic acid; FLUORESCENT CHEMOSENSOR; DFT; COMPLEXES; ION; CD; NI;

D O I：

10.1080/10584587.2014.905372

中图分类号：

TM [电工技术]; TN [电子技术、通信技术];

学科分类号：

0808 ; 0809 ;

摘要：

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.

引用

页码：119 / 125

页数：7

共 8 条

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