| 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 |
| |
| 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. |
| |
| 作者姓名： | 李广君 刘星 赵杰 许兵 王雪峰 |
| |
| 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 |
| |
| 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
|
| 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 |
| |
| 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. |
| |
| Authors: | Guang-jun Li Xing Liu Jie Zhao Bing Xu and Xue-feng Wang |
| |
| Institution: | 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 |
| |
| Abstract: | |
| |
| Keywords: | Sulfur dioxide Matrix isolation Transition metal Density functional calcula-tion |
|
| 点击此处可从《化学物理学报》浏览原始摘要信息 |
| 点击此处可从《化学物理学报》下载免费的PDF全文 |
|
