Reactions of Laser-Ablated Aluminum Atoms with Cyanogen: Matrix Infrared Spectra and Electronic Structure Calculations for Aluminum Isocyanides Al(NC)(1,2,3) and Their Novel Dimers
文献类型：期刊论文
| 作者 | Andrews, L; Cho, HG; Gong, Y |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY A
 |
| 出版日期 | 2018 |
| 卷号 | 122期号:24页码:5342-5353 |
| 关键词 | DENSITY-FUNCTIONAL THEORY AB-INITIO THEORETICAL INVESTIGATIONS SOLID HYDROGEN BASIS-SETS AL COMPLEXES FREQUENCIES MOLECULES GA |
| ISSN号 | 1089-5639 |
| DOI | 10.1021/acs.jpca.8b02036 |
| 文献子类 | 期刊论文 |
| 英文摘要 | Laser-ablated Al atoms react with (CN)(2) in excess argon during condensation at 4 K to produce AlNC, Al(NC)(2), and Al(NC)(3), which were computed (B3LYP) to be 27, 16, and 28 kJ/mol lower in energy, respectively, than their cyanide counterparts. Irradiation at 220-580 nm increased absorptions for the above molecules and the very stable Al(NC)(4)(-) anion. Annealing to 30, 35, and 40 K allowed for diffusion and reaction of trapped species and produced new bands for the Al(NC)(1,2,3) dimers including a rhombic ring core (C)(AlN)(2)(C) with C's attached to the N's, a (NC)(2)Al(II)-Al(II)(NC)(2) dimer with a computed Al-Al length of 2.557 angstrom, and the dibridged Al-2(NC)(6) molecule with a calculated D-2h structure and rhombic ring core like Al2H6. In contrast, the Al(NC)(4)(-) anion was destroyed on annealing presumably due to neutralization by Al+. B3LYP calculations also show that aluminum chlorides form the analogous molecules and dimers. In our search for possible new products, we calculated Al(NC)(4) and found it to be a stable molecule, but it was not detected here. |
| 语种 | 英语 |
| 源URL | [http://ir.sinap.ac.cn/handle/331007/31085]  |
| 专题 | 上海应用物理研究所_中科院上海应用物理研究所2011-2017年 |
| 作者单位 | 1.Incheon Natl Univ, Dept Chem, 119 Acad Ro, Incheon 22012, South Korea 2.Univ Virginia, Dept Chem, POB 400319, Charlottesville, VA 22904 USA 3.Chinese Acad Sci, Shanghai Inst Appl Phys, Dept Radiochem, Shanghai 201800, Peoples R China |
| 推荐引用方式 GB/T 7714 | Andrews, L,Cho, HG,Gong, Y. Reactions of Laser-Ablated Aluminum Atoms with Cyanogen: Matrix Infrared Spectra and Electronic Structure Calculations for Aluminum Isocyanides Al(NC)(1,2,3) and Their Novel Dimers[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2018,122(24):5342-5353. |
| APA | Andrews, L,Cho, HG,&Gong, Y.(2018).Reactions of Laser-Ablated Aluminum Atoms with Cyanogen: Matrix Infrared Spectra and Electronic Structure Calculations for Aluminum Isocyanides Al(NC)(1,2,3) and Their Novel Dimers.JOURNAL OF PHYSICAL CHEMISTRY A,122(24),5342-5353. |
| MLA | Andrews, L,et al."Reactions of Laser-Ablated Aluminum Atoms with Cyanogen: Matrix Infrared Spectra and Electronic Structure Calculations for Aluminum Isocyanides Al(NC)(1,2,3) and Their Novel Dimers".JOURNAL OF PHYSICAL CHEMISTRY A 122.24(2018):5342-5353. |
入库方式： OAI收割
来源：上海应用物理研究所
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