Conformational analysis and comparison between theoretical and experimental vibration spectra for isocyanate species on Ag/Al2O3 catalyst
文献类型：期刊论文
| 作者 | Gao, HW; He, H |
| 刊名 | SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
 |
| 出版日期 | 2005 |
| 卷号 | 61期号:6页码:1233-1238 |
| 关键词 | DFT structure NCO intermediate vibrational spectrum DRIFFS |
| 英文摘要 | Density functional theory (DFT) calculations were performed to study the structure and vibrational frequencies of the intermediate for the isocyanate (NCO) surface species on Ag/Al2O3 Catalyst using the GAUSSIAN 98 suite of programs. Thermal decomposition of adsorbed CH3NO2 species leads to the formation of two types of NCO species (NCO on Ag and NCO on Al2O3) above 298 K. In order to investigate the reaction mechanism. we have designed the calculated models (a-g) for the NCO intermediate. Through the analysis of the vibration mode and the vibration frequency of the calculated models (a-g), we conclude that there is an excellent agreement between the calculated vibration spectrum of the model (e) containing the -Ag-NCO group or model (g) containing the -Al-NCO group and the experimental vibration spectrum. (c) 2004 Elsevier B.V. All rights reserved. |
| 学科主题 | Spectroscopy |
| 研究领域[WOS] | Spectroscopy |
| WOS记录号 | WOS:000227852200030 |
| 源URL | [http://ir.rcees.ac.cn/handle/311016/23123]  |
| 专题 | 生态环境研究中心_大气环境科学实验室 |
| 推荐引用方式 GB/T 7714 | Gao, HW,He, H. Conformational analysis and comparison between theoretical and experimental vibration spectra for isocyanate species on Ag/Al2O3 catalyst[J]. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,2005,61(6):1233-1238. |
| APA | Gao, HW,&He, H.(2005).Conformational analysis and comparison between theoretical and experimental vibration spectra for isocyanate species on Ag/Al2O3 catalyst.SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,61(6),1233-1238. |
| MLA | Gao, HW,et al."Conformational analysis and comparison between theoretical and experimental vibration spectra for isocyanate species on Ag/Al2O3 catalyst".SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 61.6(2005):1233-1238. |
入库方式： OAI收割
来源：生态环境研究中心
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