Cu(CO)3-的光电子能谱和理论研究
本实验采集了Cu(CO)3-在700～1100 nm范围内的光电子影像.通过高分辨光电子能谱的分析,精确测定了Cu(CO)3(v2≈367 cm-1)和Cu(CO)3-(v2≈408 cm-1)的Cu-C对称伸缩频率以及Cu(CO)3的电子亲合能(1.03±0.01 eV).结合量子化学计算和价键分析表明,在Cu(CO)3-和Cu(CO)3中,Cu和Cu-与CO配位成键时发生4s-4p轨道杂化,并向CO的π*反键轨道给予电子,形成反馈π键;电子贴附到Cu(CO)3增强了Cu与CO之间配位,使Cu(CO)3-更加稳定;Cu和Cu-与CO之间的相互作用主要是静电和轨道相互作用....
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| Published in | 化学物理学报（英文版） Vol. 37; no. 6; pp. 777 - 782 |
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| Main Authors | , , , , , , |
| Format | Journal Article |
| Language | Chinese |
| Published |
合肥国家实验室,合肥 230088
2024
中国科学技术大学化学物理系,合肥国家微尺度物质科学国家研究中心,合肥 230026%中国科学技术大学化学物理系,合肥国家微尺度物质科学国家研究中心,合肥 230026 |
| Subjects | |
| Online Access | Get full text |
| ISSN | 1674-0068 |
| DOI | 10.1063/1674-0068/cjcp2409129 |
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| Abstract | 本实验采集了Cu(CO)3-在700～1100 nm范围内的光电子影像.通过高分辨光电子能谱的分析,精确测定了Cu(CO)3(v2≈367 cm-1)和Cu(CO)3-(v2≈408 cm-1)的Cu-C对称伸缩频率以及Cu(CO)3的电子亲合能(1.03±0.01 eV).结合量子化学计算和价键分析表明,在Cu(CO)3-和Cu(CO)3中,Cu和Cu-与CO配位成键时发生4s-4p轨道杂化,并向CO的π*反键轨道给予电子,形成反馈π键;电子贴附到Cu(CO)3增强了Cu与CO之间配位,使Cu(CO)3-更加稳定;Cu和Cu-与CO之间的相互作用主要是静电和轨道相互作用. |
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| AbstractList | 本实验采集了Cu(CO)3-在700～1100 nm范围内的光电子影像.通过高分辨光电子能谱的分析,精确测定了Cu(CO)3(v2≈367 cm-1)和Cu(CO)3-(v2≈408 cm-1)的Cu-C对称伸缩频率以及Cu(CO)3的电子亲合能(1.03±0.01 eV).结合量子化学计算和价键分析表明,在Cu(CO)3-和Cu(CO)3中,Cu和Cu-与CO配位成键时发生4s-4p轨道杂化,并向CO的π*反键轨道给予电子,形成反馈π键;电子贴附到Cu(CO)3增强了Cu与CO之间配位,使Cu(CO)3-更加稳定;Cu和Cu-与CO之间的相互作用主要是静电和轨道相互作用. |
| Abstract_FL | Photoelectron velocity map images of Cu(CO)3-have been experimentally recorded in the 700-1100 nm range.The infrared-inactive Cu-C symmetric stretching modes for Cu(CO)3(v2 ≈367 cm-1)and Cu(CO)3-(v2≈ 408 cm-1),as well as the electron affinity(1.03±0.01 eV)of Cu(CO)3,are accurately determined from high resolution photoelectron spectra.In combination with quantum chemical calculations and bonding analyses,the coordination bonds in both Cu(CO)3-and Cu(CO)3 are found to be due to back-donation π bonding type,formed via electron promotion from Cu's 4s orbital to the 4p orbital,which is consequently donated to the unoccupied anti-bonding π*orbitals of the car-bonyl groups.The attachment of an additional electron to Cu(CO)3 strengthens the Cu-CO coordination,making Cu(CO)3-more stable.The intramolecular interactions between the Cu/Cu-and carbonyl groups are found to be primarily governed by electrostatic forces and orbital interactions. |
| Author | 胡高明 张强 陈旸 李珍 赵东锋 刘文莉 朱波星 |
| AuthorAffiliation | 中国科学技术大学化学物理系,合肥国家微尺度物质科学国家研究中心,合肥 230026%中国科学技术大学化学物理系,合肥国家微尺度物质科学国家研究中心,合肥 230026;合肥国家实验室,合肥 230088 |
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| Author_FL | Gaoming Hu Qiang Zhang Boxing Zhu Zhen Li Wenli Liu Yang Chen Dongfeng Zhao |
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| DocumentTitle_FL | Anion Photoelectron Imaging and Theoretical Study of Cu(CO)3 |
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| Keywords | Photoelectron imaging Cu(CO)3 配位成键分析 光电子成像 Coordination bond |
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| Publisher | 合肥国家实验室,合肥 230088 中国科学技术大学化学物理系,合肥国家微尺度物质科学国家研究中心,合肥 230026%中国科学技术大学化学物理系,合肥国家微尺度物质科学国家研究中心,合肥 230026 |
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| Snippet | 本实验采集了Cu(CO)3-在700～1100 nm范围内的光电子影像.通过高分辨光电子能谱的分析,精确测定了Cu(CO)3(v2≈367 cm-1)和Cu(CO)3-(v2≈408 cm-1)的Cu-C对称伸缩频率以及Cu(CO)3的电子亲合能(1.03±0.01... |
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| Title | Cu(CO)3-的光电子能谱和理论研究 |
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