title: A DFT/TD-DFT study of thiazolidinedione derivative in dimethylformamide: cooperative roles of hydrogen bondings, electronic and vibrational spectra.
abstract: 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⋯O=C and N-H⋯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.
authors: State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, People's Republic of China.
authors: Dandan
authors: D
authors: Wang
authors: Laboratory of Pathogenic Biology, Medical College, Qingdao University, Qingdao 266071, People's Republic of China.
authors: Rui
authors: R
authors: Lü
authors: State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, People's Republic of China.
authors: Minghu
authors: M
authors: Yuan
authors: Institute for Computational Sciences and Engineering, Laboratory of New Fiber Materials and Modern Textile, The Growing Base for State Key Laboratory, Qingdao University, Qingdao 266071, People's Republic of China.
authors: Aiping
authors: A
authors: Fu
authors: State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, People's Republic of China; Institute for Computational Sciences and Engineering, Laboratory of New Fiber Materials and Modern Textile, The Growing Base for State Key Laboratory, Qingdao University, Qingdao 266071, People's Republic of China. Electronic address: tschu@dicp.ac.cn.
authors: Tianshu
authors: T
authors: Chu
mesh_terms: D004126:Dimethylformamide / Q000737:chemistry*; D004583:Electrons; D006860:Hydrogen Bonding; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory; D013057:Spectrum Analysis; D045162:Thiazolidinediones / Q000737:chemistry*; D014732:Vibration
chemical_list: D045162:Thiazolidinediones; D004126:Dimethylformamide; C089946:2,4-thiazolidinedione
keywords: Excited state; Hydrogen bonding dynamics; Hydrogen-bonding strengthening and weakening; Photoexcitation; Spectral shift; The time-dependent density functional theory