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

[1] Naphthylthiourea-modified permethylcyclodextrin as a highly sensitive and selective "turn-on" fluorescent chemosensor for Hg2+ in water and living cells [J].

Chen, Yong ;

Sun, Zhan-Hu ;

Song, Bao-E ;

Liu, Yu .

ORGANIC & BIOMOLECULAR CHEMISTRY, 2011, 9 (15) :5530-5534

[2] A Selective Colorimetric Hg2+ Probe Featuring a Styryl Dithiaazacrown Containing Platinum(II) Terpyridine Complex through Modulation of the Relative Strength of ICT and MLCT Transitions [J].

Chung, Sung-Kuang ;

Tseng, Yong-Ren ;

Chen, Chan-Yu ;

Sun, Shih-Sheng .

INORGANIC CHEMISTRY, 2011, 50 (07) :2711-2713

[3] Fluorescent chemosensor for Zn(II) ion by ratiometric displacement of Cd(II) ion: A spectroscopic study and DFT calculation [J].

Jana, Sankar ;

Dalapati, Sasanka ;

Alam, Md Akhtarul ;

Guchhaita, Nikhil .

JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY, 2012, 238 :7-15

[4]

Karakas D, 2013, INDIAN J CHEM A, V52, P480

[5] Novel dansyl-appended calix[4]arene frameworks: fluorescence properties and mercury sensing [J].

Pandey, Shubha ;

Azam, Amir ;

Pandey, Siddharth ;

Chawla, H. M. .

ORGANIC & BIOMOLECULAR CHEMISTRY, 2009, 7 (02) :269-279

[6] A DFT study on the structures and absorption spectra of the M-1-nitroso-2-naphthol complexes (M = Ni, Cu, Cr, Cd, Pb) [J].

Tugsuz, Tugba ;

Sevin, Fatma .

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2006, 775 (1-3) :29-37

[7] Fluorescence "turn-on" metal ion sensors based on switching of intramolecular charge transfer of donor-acceptor systems [J].

Wang, Hongyu ;

Lin, Jianming ;

Huang, Wei ;

Wei, Wei .

SENSORS AND ACTUATORS B-CHEMICAL, 2010, 150 (02) :798-805

[8] DFT studies on some properties of maleonitriledithiolate complexes [M(mnt)2]2- (M = Ni, Pd, Pt and Zn, Cd, Hg) [J].

Zhou, Hu ;

Zhang, Yu ;

Zhu, Dun-ru .

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2012, 86 :20-26

← 1 →