Structures and Dynamics of Negatively-Charged Molecular Clusters
带负电分子团的结构和动力学
基本信息
- 批准号:06453015
- 负责人:
- 金额:$ 4.03万
- 依托单位:
- 依托单位国家:日本
- 项目类别:Grant-in-Aid for General Scientific Research (B)
- 财政年份:1994
- 资助国家:日本
- 起止时间:1994 至 1995
- 项目状态:已结题
- 来源:
- 关键词:
项目摘要
In the present study, we have concentrated our attention to (1) the geometrical and electronic structures and (2) reactivities of negatively-charged molecular clusters :(1) The electronic structures of [(CO_2)_nROH]^-(R=H,CH_3, and C_2H_5) were investigated by photoelectron spectroscopy. The analysis of the spectra revealed that two forms of isomers coexist in [(CO_2)_nROH]^-(2*n*3) ; one has an electronic structure described as [C_2O_4^-・ROH(CO_2)_<n-2>]where the excess electron is delocalized over two CO_2 molecules, and the other involves a monomer anionic core as [CO_2^-・ROH(CO_2)_<n-1>]. This is one of the few experimental rasults which demonstrates the coexistence of isomers of negatively-charged molecular clusters having defferent electronic structures. The present findings are also supported byab initio calculations at the unrestricted Hatree-Fock levels.(2) New type of gas-phase reactions involving nagatively-charged molecular clusters were investigated by mass spectrometric technique combined with photoelectron spectroscopy. For example, we have reported reactions of (CO_2)_n^-with CH_3I leading to the formation of a novel molecular anion [CO_2CH_3I]^-, which has not been observed in the corresponding condensed-phase reaction. It turned out that [CO_2CH_3I]^-has a large vertical detachment energy, implyintg that the excess electron is delocalized over [CO_2CH_3I]^-to form an acetate-iodine complex [CH_3CO_2-I]^-. This suggests that (CO_2)_n^-reacts with CH_3I via anucleophilic process. Ab initio calculations are under way to get information on the geometrical and electronic structures of [CO_2CH_3I]^-.
在本研究中,我们将注意力集中在(1)几何和电子结构以及(2)带负电分子簇的反应性上:(1)[(CO_2)_nROH]^-(R=H)的电子结构,CH_3,和C_2H_5)通过光电子能谱进行了研究。光谱分析表明两种异构体共存。 [(CO_2)_nROH]^-(2*n*3);其电子结构描述为 [C_2O_4^-·ROH(CO_2)_<n-2>],其中多余的电子在两个 CO_2 分子上离域,另一个涉及单体阴离子核心[CO_2^-·ROH(CO_2)_<n-1>],这是证明这一点的少数实验结果之一。具有不同电子结构的带负电分子簇的异构体共存也得到了不受限制的Hatree-Fock水平上的从头计算的支持。(2)研究了涉及带负电分子簇的新型气相反应。例如,我们报道了 (CO_2)_n^- 与 CH_3I 的反应,导致形成一种新型分子。阴离子[CO_2CH_3I]^-,在相应的凝聚相反应中没有观察到,结果表明[CO_2CH_3I]^-具有很大的垂直脱离能,这意味着多余的电子在[CO_2CH_3I]^-上离域。形成乙酸盐-碘络合物 [CH_3CO_2-I]^- 这表明 (CO_2)_n^- 与 发生反应。 CH_3I 正在通过亲核过程从头计算以获得 [CO_2CH_3I]^- 的几何和电子结构信息。
项目成果
期刊论文数量(22)
专著数量(0)
科研奖励数量(0)
会议论文数量(0)
专利数量(0)
T.Nagata: "Photodissociation Dynamics of Ar_n^+ Cluster Ions." Laser Chemistry. 14. 15-29 (1994)
T.Nagata:“Ar_n^ 簇离子的光解离动力学。”
- DOI:
- 发表时间:
- 期刊:
- 影响因子:0
- 作者:
- 通讯作者:
T.Tsukuda, H.Yasumatsu, T.Sugai, A.Terasaki, T.Nagata and T.Kondow: "Collision Processes of a Size-Selected (C_6F_6)^-(n=1-5) with a Silicon Surface." Journal of Physical Chemistry. 99. 6367-6373 (1995)
T.Tsukuda、H.Yasumatsu、T.Sugai、A.Terasaki、T.Nagata 和 T.Kondow:“选定尺寸 (C_6F_6)^-(n=1-5) 与硅表面的碰撞过程。”
- DOI:
- 发表时间:
- 期刊:
- 影响因子:0
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- 通讯作者:
T.Tsukuda: "Collision processes of size-selected cluster anions, (C_6F_6)^- (n=1-5) with a silicon surface" Journal of Physical Chemistry. 99. 6367-6373 (1995)
T.Tsukuda:“选定尺寸的簇阴离子 (C_6F_6)^- (n=1-5) 与硅表面的碰撞过程”《物理化学杂志》。
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- 影响因子:0
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- 通讯作者:
H.Yasumatsu, T.Tsukuda, T.Sugai, A.Terasaki, T.Nagata and T.Kondow: "Solvent Effects on Collisional Processes of Size-Selected I_2^-(CO_2)_nCluster Ions with Silicon Surface" Surface Review Letters. (in press.).
H.Yasumatsu、T.Tsukuda、T.Sugai、A.Terasaki、T.Nagata 和 T.Kondow:“溶剂对尺寸选定的 I_2^-(CO_2)_nCluster 离子与硅表面碰撞过程的影响”表面评论快报。
- DOI:
- 发表时间:
- 期刊:
- 影响因子:0
- 作者:
- 通讯作者:
H.Yasumatsu: "Solvent effects on collisional processes of size-selected I_2^-(CO_2)_n cluster ions with silicon surface" Surface Review Letters. (in press).
H.Yasumatsu:“溶剂对尺寸选定的 I_2^-(CO_2)_n 簇离子与硅表面碰撞过程的影响”表面评论快报。
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- 影响因子:0
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NAGATA Takashi其他文献
NAGATA Takashi的其他文献
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