Probing solvation and reactivity in ionized polycyclic aromatic hydrocarbon-water clusters with photoionization mass spectrometry and electronic structure calculations
文献类型：期刊论文
| 作者 | Xu, Bo2; Stein, Tamar1,4; Ablikim, Utuq2; Jiang, Ling3; Hendrix, Josie1; Head-Gordon, Martin1,2; Ahmed, Musahid2 |
| 刊名 | FARADAY DISCUSSIONS
 |
| 出版日期 | 2019-07-01 |
| 卷号 | 217页码:414-433 |
| ISSN号 | 1359-6640 |
| DOI | 10.1039/c8fd00229k |
| 通讯作者 | Ahmed, Musahid(mahmed@lbl.gov) |
| 英文摘要 | Polycyclic aromatic hydrocarbons (PAHs) may comprise up to 20% of the carbon budget in our galaxy and most PAHs condense onto water-rich icy grain mantles. Benzene-water clusters have been invoked as model systems for studying the photo-processing of water ice mantles containing PAHs. However, there is a paucity of information on larger aromatics, where the extended pi cloud could affect photo-processing. In this study, tunable vacuum ultraviolet (VUV) photoionization of naphthalene-water clusters N-x(H2O)(y) (N denotes naphthalene) is performed using synchrotron radiation and analyzed by reflectron time-of-flight mass spectrometry. Naphthalene clusters up to x = 4 are generated as are naphthalene-water clusters up to y = 25. At low photon energy (<11 eV), the naphthalene moiety is ionized and there is no proton transfer from N+ to the water sub-cluster, which is very different from the benzene-water system. Protonated products, N[(H2O)(x)H](+) and OH radical addition product (NOH)[(H2O)(x)H](+) are generated above 11 eV, suggesting that water sub-clusters dominate the dynamics at high photon energies. Ab initio calculations are performed to decipher the experimental results. Energetics of the neutral structures N(H2O)(1-4) and their photoionized counterparts are calculated, including ionization on the N moiety as well as on the water sub-cluster. Energy decomposition analysis (EDA) is performed to understand trends in the binding between the naphthalene and the water sub-cluster in the ionized species. |
| WOS关键词 | INFRARED-SPECTROSCOPY ; PROTON-TRANSFER ; RADICAL-CATION ; EXCITED-STATES ; BENZENE ; NAPHTHALENE ; IONIZATION ; ENERGETICS ; ENERGIES ; ICES |
| 资助项目 | Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy (DOE), through the Gas Phase Chemical Physics Program of the Chemical Sciences Division[DE-AC02-05CH11231] ; National Aeronautics and Space Administration (NASA) through the NASA Astrobiology Institute[NNH13ZDA017C] |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000476809000021 |
| 出版者 | ROYAL SOC CHEMISTRY |
| 资助机构 | Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy (DOE), through the Gas Phase Chemical Physics Program of the Chemical Sciences Division ; Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy (DOE), through the Gas Phase Chemical Physics Program of the Chemical Sciences Division ; National Aeronautics and Space Administration (NASA) through the NASA Astrobiology Institute ; National Aeronautics and Space Administration (NASA) through the NASA Astrobiology Institute ; Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy (DOE), through the Gas Phase Chemical Physics Program of the Chemical Sciences Division ; Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy (DOE), through the Gas Phase Chemical Physics Program of the Chemical Sciences Division ; National Aeronautics and Space Administration (NASA) through the NASA Astrobiology Institute ; National Aeronautics and Space Administration (NASA) through the NASA Astrobiology Institute ; Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy (DOE), through the Gas Phase Chemical Physics Program of the Chemical Sciences Division ; Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy (DOE), through the Gas Phase Chemical Physics Program of the Chemical Sciences Division ; National Aeronautics and Space Administration (NASA) through the NASA Astrobiology Institute ; National Aeronautics and Space Administration (NASA) through the NASA Astrobiology Institute ; Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy (DOE), through the Gas Phase Chemical Physics Program of the Chemical Sciences Division ; Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy (DOE), through the Gas Phase Chemical Physics Program of the Chemical Sciences Division ; National Aeronautics and Space Administration (NASA) through the NASA Astrobiology Institute ; National Aeronautics and Space Administration (NASA) through the NASA Astrobiology Institute |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/173889]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 通讯作者 | Ahmed, Musahid |
| 作者单位 | 1.Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA 2.Lawrence Berkeley Natl Lab, Chem Sci Div, Berkeley, CA 94720 USA 3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, 457 Zhongshan Rd, Dalian 116023, Peoples R China 4.Hebrew Univ Jerusalem, Fritz Haber Res Ctr Mol Dynam, IL-9190401 Jerusalem, Israel |
| 推荐引用方式 GB/T 7714 | Xu, Bo,Stein, Tamar,Ablikim, Utuq,et al. Probing solvation and reactivity in ionized polycyclic aromatic hydrocarbon-water clusters with photoionization mass spectrometry and electronic structure calculations[J]. FARADAY DISCUSSIONS,2019,217:414-433. |
| APA | Xu, Bo.,Stein, Tamar.,Ablikim, Utuq.,Jiang, Ling.,Hendrix, Josie.,...&Ahmed, Musahid.(2019).Probing solvation and reactivity in ionized polycyclic aromatic hydrocarbon-water clusters with photoionization mass spectrometry and electronic structure calculations.FARADAY DISCUSSIONS,217,414-433. |
| MLA | Xu, Bo,et al."Probing solvation and reactivity in ionized polycyclic aromatic hydrocarbon-water clusters with photoionization mass spectrometry and electronic structure calculations".FARADAY DISCUSSIONS 217(2019):414-433. |
入库方式： OAI收割
来源：大连化学物理研究所
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