A DFT/TD-DFT study of thiazolidinedione derivative in dimethylformamide: Cooperative roles of hydrogen bondings, electronic and vibrational spectra

被引：14

作者：

Wang, Dandan ^{[1
]}

Lu, Rui ^{[2
]}

Yuan, Minghu ^{[1
]}

Fu, Aiping ^{[3
]}

Chu, Tianshu ^{[1
,3
]}

机构：

[1] Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

[2] Qingdao Univ, Coll Med, Lab Pathogen Biol, Qingdao 266071, Peoples R China

[3] Qingdao Univ, Growing Base State Key Lab, Lab New Fiber Mat & Modern Text, Inst Computat Sci & Engn, Qingdao 266071, Peoples R China

来源：

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2014年 / 125卷

基金：

中国国家自然科学基金;

关键词：

The time-dependent density functional theory; Hydrogen bonding dynamics; Hydrogen-bonding strengthening and weakening; Excited state; Spectral shift; Photoexcitation; EXCITED-STATE; CHARGE; PHOTOCHEMISTRY; FLUORESCENCE; DYNAMICS; ENERGETICS; SOLVENTS; METHANOL; PROTEIN;

D O I：

10.1016/j.saa.2014.01.094

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

The time-dependent density functional theory (TDDFT) method has been applied to investigate the thiazolidinedione (TZD) derivative A and its hydrogen-bonded complexes with dimethylformamide (DMF) (A-DMF and A-2DMF). The calculation results showed that the excited-state hydrogen bondings of O-H center dot center dot center dot O=C and N-H center dot center dot center dot O=C are strengthened and weakened in the hydrogen-bonded trimer A-2DMF, and their cooperation effect caused a blue shift in the electronic spectrum of A-2DMF. This modulation mechanism of the hydrogen-bond strengthening and weakening and its role in influencing the spectroscopy property of the TZD derivative A in DMF have been analyzed and showed in details. (C) 2014 Elsevier B.V. All rights reserved.

引用

页码：131 / 137

页数：7

共 57 条

[1] Amination of pyridylketenes: Experimental and computational studies of strong amide enol stabilization by the 2-pyridyl group
Acton, AW
Allen, AD
Antunes, LM
Fedorov, AV
Najafian, K
Tidwell, TT
Wagner, BD
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2002, 124 (46) : 13790 - 13794
[2] Geometry and thermodynamic stabilities of rhodanine tautomers and rotamers: Quantum chemical study
Al-Sehemi, Abdullah G.
El-Gogary, Tarek M.
[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2009, 907 (1-3): : 66 - 73
[3] New scale factors for harmonic vibrational frequencies using the B3LYP density functional method with the triple-ξ basis set 6-311+G(d,p)
Andersson, MP
Uvdal, P
[J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2005, 109 (12) : 2937 - 2941
[4] [Anonymous], COMMUN COMPUT CHEM
[5] Hydrogen bond dynamics probed with ultrafast infrared heterodyne-detected multidimensional vibrational stimulated echoes
Asbury, JB
Steinel, T
Stromberg, C
Gaffney, KJ
Piletic, IR
Goun, A
Fayer, MD
[J]. PHYSICAL REVIEW LETTERS, 2003, 91 (23)
[6] How enzyme dynamics helps catalyze a reaction in atomic detail: A transition path sampling study
Basner, JE
Schwartz, SD
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2005, 127 (40) : 13822 - 13831
[7] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE
BECKE, AD
[J]. JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) : 5648 - 5652
[8] Charge on the move: how electron-transfer dynamics depend on molecular conformation
Benniston, AC
Harriman, A
[J]. CHEMICAL SOCIETY REVIEWS, 2006, 35 (02) : 169 - 179
[9] ENVIRONMENTAL AND MAGNETIC-FIELD EFFECTS ON EXCIPLEX AND TWISTED CHARGE-TRANSFER EMISSION
BHATTACHARYYA, K
CHOWDHURY, M
[J]. CHEMICAL REVIEWS, 1993, 93 (01) : 507 - 535
[10] The role of intersystem crossing in the deactivation of the singlet excited aminofluorenones
Biczók, L
Bérces, T
Yatsuhashi, T
Tachibana, H
Inoue, H
[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2001, 3 (06) : 980 - 985

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