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Microhydrated dihydrogen phosphate clusters probed by gas phase vibrational spectroscopy and first principles calculations
Sun, Shou-Tian1,2; Jiang, Ling3,9; Liu, J. W.4; Heine, Nadja3; Yacovitch, Tara I.5; Wende, Torsten3; Asmis, Knut R.6; Neumark, Daniel M.5,7; Liu, Zhi-Feng1,2,8
刊名PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2015
DOI10.1039/c5cp02253c
17期:39页:25714-25724
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
研究领域[WOS]Chemistry ; Physics
关键词[WOS]MOLECULAR-DYNAMICS SIMULATIONS ; SPACE GAUSSIAN PSEUDOPOTENTIALS ; AB-INITIO ; INFRARED-SPECTROSCOPY ; AQUEOUS-SOLUTION ; ION HYDRATION ; DENSITY ; ANION ; SPECTRA ; WATER
英文摘要We report infrared multiple photon dissociation (IRMPD) spectra of cryogenically-cooled (HPO4-)-P-2(H2O)(n) anions (n = 2-12) in the spectral range of the stretching and bending modes of the solute anion (600-1800 cm(-1)). The spectra cannot be fully understood using the standard technique of comparison to harmonic spectra of minimum-energy structures; a satisfactory assignment requires considering anharmonic effects as well as entropy-driven hydrogen bond network fluctuations. Aided by finite temperature ab initio molecular dynamics simulations, the observed changes in the position, width and intensity of the IRMPD bands with cluster size are related to the sequence of microsolvation. Due to stronger hydrogen bonding to the two terminal P=O groups, these are hydrated before the two P-OH groups. By n = 6, all four end groups are involved in the hydrogen bond network and by n = 12, the cluster spectra show similarities to the condensed phase spectrum of H2PO4-(aq). Our results reveal some of the microscopic details concerning the formation of the aqueous solvation environment around H2PO4-, provide ample testing grounds for the design of model solvation potentials for this biologically relevant anion, and support a new paradigm for the interpretation of IRMPD spectra of microhydrated ions.
语种英语
WOS记录号WOS:000362291300007
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/146576
专题中国科学院大连化学物理研究所
作者单位1.Chinese Univ Hong Kong, Dept Chem, Shatin, Hong Kong, Peoples R China
2.Chinese Univ Hong Kong, Ctr Sci Modeling & Computat, Shatin, Hong Kong, Peoples R China
3.Max Planck Gesell, Fritz Haber Inst, D-14195 Berlin, Germany
4.Natl Supercomp Ctr Shenzhen, Shenzhen, Peoples R China
5.Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA
6.Univ Leipzig, Wilhelm Ostwald Inst Phys & Theoret Chem, D-04103 Leipzig, Germany
7.Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA
8.Chinese Univ Hong Kong, Shenzhen Res Inst, Shenzhen, Peoples R China
9.Chinese Acad Sci, State Key Lab Mol React Dynam, Dalian Inst Chem Phys, Dalian 116023, Peoples R China
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Sun, Shou-Tian,Jiang, Ling,Liu, J. W.,et al. Microhydrated dihydrogen phosphate clusters probed by gas phase vibrational spectroscopy and first principles calculations[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2015,17(39):25714-25724.
APA Sun, Shou-Tian.,Jiang, Ling.,Liu, J. W..,Heine, Nadja.,Yacovitch, Tara I..,...&Liu, Zhi-Feng.(2015).Microhydrated dihydrogen phosphate clusters probed by gas phase vibrational spectroscopy and first principles calculations.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,17(39),25714-25724.
MLA Sun, Shou-Tian,et al."Microhydrated dihydrogen phosphate clusters probed by gas phase vibrational spectroscopy and first principles calculations".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 17.39(2015):25714-25724.
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