Microsolvation, hydrogen bond dynamics and excited state hydrogen atom transfer mechanism of 2′,4′-dihydroxychalcone

被引：3
|
作者：
Ramu, Yelechakanahalli Lingaraju [1 ]
Jagadeesha, Kandigowda [1 ]
Shivalingaswamy, Tavarekere [1 ]
Ramegowda, Mariyappa [1 ]
机构：
[1] Govt Coll Autonomous, PG Dept Phys, Mandya 571401, India
来源：
CHEMICAL PHYSICS LETTERS | 2020年 / 739卷
关键词：
DHC; DHCH; DFT; TDDFT; ESIHT; DENSITY-FUNCTIONAL THEORY; PROTON-TRANSFER; CHALCONES; ABSORPTION; INHIBITORS; QUINOLINE; SPECTRA; GROWTH; ENERGY;
D O I：
10.1016/j.cplett.2019.137030
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Electronic structure of 2',4'-dihydroxychalcone (DHC) and its water complex DHC-(H2O)(4) (DHCH) at ground and first excited states were investigated by implementing the DFT and SS-TDDFT with EFP method for micro-solvation and the NBO method for charge analysis. One intramolecular and four intermolecular hydrogen bonds (HB) exist in the DHCH molecule reinforce the excited state hydrogen atom transfer from the 2'-hydroxyl group to the carbonyl group. The natural charge analysis and potential energy profiles along intramolecular HB path at ground and excited states establish the excited state hydrogen atom transfer mechanism in DHC and DHCH molecules.
引用
收藏
页数：5
相关论文
共 50 条
  • [31] Excited-state hydrogen atom abstraction initiates the photochemistry of β-2′-deoxycytidine
    Szabla, Rafal
    Campos, Jesus
    Sponer, Judit E.
    Sponer, Jiri
    Gora, Robert W.
    Sutherland, John D.
    CHEMICAL SCIENCE, 2015, 6 (03) : 2035 - 2043
  • [32] Competing proton and hydrogen atom transfer in excited states of indigo
    Rodriguez, Ryan
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2019, 257
  • [33] Excited state hydrogen atom transfer in ammonia-wire and water-wire clusters
    Manca, C
    Tanner, C
    Leutwyler, S
    INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY, 2005, 24 (3-4) : 457 - 488
  • [34] Electron-Proton Decoupling in Excited-State Hydrogen Atom Transfer in the Gas Phase
    Miyazaki, Mitsuhiko
    Ohara, Ryuhei
    Daigoku, Kota
    Hashimoto, Kenro
    Woodward, Jonathan R.
    Dedonder, Claude
    Jouvet, Christophe
    Fujii, Masaaki
    ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2015, 54 (50) : 15089 - 15093
  • [35] Features of the bremsstrahlung accompanying collisions with a hydrogen atom in an excited state
    A. V. Korol’
    O. I. Obolenskii
    A. V. Solov’ev
    Technical Physics, 1999, 44 : 1135 - 1140
  • [36] Duration of the quantum "Zeno" region for an excited state of the hydrogen atom
    Pascazio, S
    Facchi, P
    5TH WIGNER SYMPOSIUM, PROCEEDINGS, 1998, : 512 - 514
  • [37] Features of the bremsstrahlung accompanying collisions with a hydrogen atom in an excited state
    Korol', AV
    Obolenskii, OI
    Solov'ev, AV
    TECHNICAL PHYSICS, 1999, 44 (10) : 1135 - 1140
  • [38] Hydrogen-bond facilitated intramolecular proton transfer in excited state and fluorescence quenching mechanism of flavonoid compounds in aqueous solution
    Zhong, Yingqian
    Chen, Yan
    Feng, Xia
    Sun, Yan
    Cui, Shen
    Li, Xiaozeng
    Jin, Xiaoning
    Zhao, Guangjiu
    JOURNAL OF MOLECULAR LIQUIDS, 2020, 302
  • [39] Excited-state hydrogen-atom transfer along solvent wires: Water molecules stop the transfer
    Tanner, C
    Thut, M
    Steinlin, A
    Manca, C
    Leutwyler, S
    JOURNAL OF PHYSICAL CHEMISTRY A, 2006, 110 (05): : 1758 - 1766
  • [40] Hydrogen bond dynamics in the excited states: Photodissociation of phenol in clusters
    Poterya, Viktoriya
    Sistik, Lukas
    Slavicek, Petr
    Farnik, Michal
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2012, 14 (25) : 8936 - 8944
12345