Vibrational Signature of Dynamic Coupling of a Strong Hydrogen Bond

Jiang，Shukang1; Su，Mingzhi1,6; Yang，Shuo1,6; Wang，Chong1,6; Huang，Qian Rui2; Li，Gang1; Xie，Hua1; Yang，Jiayue1; Wu，Guorong1; Zhang，Weiqing1; Zhang，Zhaojun1; Kuo，Jer Lai2; Liu，Zhi Feng3,4; Zhang，Dong H.1; Yang，Xueming1,5; Jiang，Ling1

2021

10.1021/acs.jpclett.1c00168

Journal of Physical Chemistry Letters   影响因子和分区

1948-7185

Elucidating the dynamic couplings of hydrogen bonds remains an important and challenging goal for spectroscopic studies of bulk systems, because their vibrational signatures are masked by the collective effects of the fluctuation of many hydrogen bonds. Here we utilize size-selected infrared spectroscopy based on a tunable vacuum ultraviolet free electron laser to unmask the vibrational signatures for the dynamic couplings in neutral trimethylamine-water and trimethylamine-methanol complexes, as microscopic models with only one single hydrogen bond holding two molecules. Surprisingly broad progression of OH stretching peaks with distinct intensity modulation over ∼700 cm-1 is observed for trimethylamine-water, while the dramatic reduction of this progression in the trimethylamine-methanol spectrum offers direct experimental evidence for the dynamic couplings. State-of-the-art quantum mechanical calculations reveal that such dynamic couplings are originated from strong Fermi resonance between the stretches of hydrogen-bonded OH and several motions of the solvent water/methanol, such as translation, rocking, and bending, which are significant in various solvated complexes commonly found in atmospheric and biological systems.

SCI ; EI

英语

NI论文

其他

WOS:000629172200012

20211410168236

Complexation ; Couplings ; Electrons ; Free electron lasers ; Infrared spectroscopy ; Methanol ; Quantum theory ; Spectroscopic analysis ; Ultraviolet lasers

Lasers, General:744.1 ; Free Electron Lasers:744.5 ; Chemistry:801 ; Physical Chemistry:801.4 ; Chemical Reactions:802.2 ; Organic Compounds:804.1 ; Quantum Theory; Quantum Mechanics:931.4

2-s2.0-85102908346

Scopus

1.State Key Laboratory of Molecular Reaction Dynamics,Dalian Institute of Chemical Physics,Chinese Academy of Sciences,Dalian,116023,China
2.Institute of Atomic and Molecular Sciences,Academia Sinica,Taipei,10617,Taiwan
3.Department of Chemistry,Centre for Scientific Modeling and Computation,Chinese University of Hong Kong,Shatin,Hong Kong
4.CUHK Shenzhen Research Institute,Shenzhen,No. 10, 2nd Yuexing Road, Nanshan District,518507,China
5.Department of Chemistry,Southern University of Science and Technology,Shenzhen,518055,China
6.University of Chinese Academy of Sciences,Beijing,19A Yuquan Road,100049,China

Jiang，Shukang,Su，Mingzhi,Yang，Shuo,et al. Vibrational Signature of Dynamic Coupling of a Strong Hydrogen Bond[J]. Journal of Physical Chemistry Letters,2021,12:2259-2265.

Jiang，Shukang.,Su，Mingzhi.,Yang，Shuo.,Wang，Chong.,Huang，Qian Rui.,...&Jiang，Ling.(2021).Vibrational Signature of Dynamic Coupling of a Strong Hydrogen Bond.Journal of Physical Chemistry Letters,12,2259-2265.

Jiang，Shukang,et al."Vibrational Signature of Dynamic Coupling of a Strong Hydrogen Bond".Journal of Physical Chemistry Letters 12(2021):2259-2265.