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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
Source PublicationPHYSICAL CHEMISTRY CHEMICAL PHYSICS
2015
DOI10.1039/c5cp02253c
Volume17Issue:39Pages:25714-25724
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordMOLECULAR-DYNAMICS SIMULATIONS ; SPACE GAUSSIAN PSEUDOPOTENTIALS ; AB-INITIO ; INFRARED-SPECTROSCOPY ; AQUEOUS-SOLUTION ; ION HYDRATION ; DENSITY ; ANION ; SPECTRA ; WATER
AbstractWe 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.
Language英语
WOS IDWOS:000362291300007
Citation statistics
Cited Times:13[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/146576
Collection中国科学院大连化学物理研究所
Affiliation1.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
Recommended Citation
GB/T 7714
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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