| 环式M(SO2)(M=Zn, Cd)分子及其阴离子的基质隔离红外光谱和密度泛函理论计算 |
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| 引用本文： | 李广君,刘星,赵杰,许兵,王雪峰. 环式M(SO2)(M=Zn, Cd)分子及其阴离子的基质隔离红外光谱和密度泛函理论计算[J]. 化学物理学报, 2013, 26(6): 747-754 |
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| 作者姓名： | 李广君 刘星 赵杰 许兵 王雪峰 |
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| 作者单位： | 同济大学化学系，上海200092;同济大学化学系，上海200092;同济大学化学系，上海200092;同济大学化学系，上海200092;同济大学化学系，上海200092 |
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| 摘 要： | 激光溅射锌和镉原子与SO2分子反应的低温基质隔离红外光谱实验表明，在氩和氖的惰性基质中，形成了环式M(SO2)分子及其阴离子M(SO2)- (M=Zn, Cd)．相关同位素(34SO2和S18O2)替代实验及密度泛函理论计算均证实了这一结果．此外，自然电荷布居分析表明电子从金属锌和镉的s轨道转移到了SO2配体上形成了M+(SO2)-“离子对”复合物，且该分子中的Zn-O键以及Cd-O键均表现出强的极化共价性．而Hg原子在与SO2反应中所表现出来的惰性可由其较强的相对论效应所致的6s价电子层收缩与高电离电位得以解
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| 关 键 词： | 基质隔离，密度泛函理论计算，二氧化硫，过渡金属 |
Cyclic M(SO2) (M=Zn, Cd) and its Anions: Matrix Infrared Spectra and DFT Calculations |
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| Guang-jun Li,Xing Liu,Jie Zhao,Bing Xu and Xue-feng Wang. Cyclic M(SO2) (M=Zn, Cd) and its Anions: Matrix Infrared Spectra and DFT Calculations[J]. Chinese Journal of Chemical Physics, 2013, 26(6): 747-754 |
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| Authors: | Guang-jun Li Xing Liu Jie Zhao Bing Xu Xue-feng Wang |
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| Affiliation: | Department of Chemistry, Key Laboratory of Yangtze River Water Environment, Ministry of Education, Tongji University, Shanghai 200092, China;Department of Chemistry, Key Laboratory of Yangtze River Water Environment, Ministry of Education, Tongji University, Shanghai 200092, China;Department of Chemistry, Key Laboratory of Yangtze River Water Environment, Ministry of Education, Tongji University, Shanghai 200092, China;Department of Chemistry, Key Laboratory of Yangtze River Water Environment, Ministry of Education, Tongji University, Shanghai 200092, China;Department of Chemistry, Key Laboratory of Yangtze River Water Environment, Ministry of Education, Tongji University, Shanghai 200092, China |
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| Abstract: | |
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| Keywords: | Sulfur dioxide Matrix isolation Transition metal Density functional calcula-tion |
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