H-1 and N-15 chemical shifts of adsorbed acetonitrile as measures to probe the Bronsted acid strength of solid acids: A DFT study
文献类型：期刊论文
| 作者 | Zhang HL (张海禄) ; Deng ZW (邓宗武)
|
| 刊名 | Journal of Molecular Catalysis a-Chemical
 |
| 出版日期 | 2010 |
| 期号 | 1-2 |
| 关键词 | Acid strength DFT calculation Solid acid NMR chemical shift Probe molecule |
| 通讯作者 | Zhang HL (张海禄) |
| 合作状况 | 其它 |
| 英文摘要 | Isotropic chemical shift, a simple and uninterrupted NMR parameter, has been demonstrated to be a viable spectral scale to measure acid strength of solid acids. Here, the chemical shifts of acetonitrile interacting with modeled Bronsted acid sites were predicted by means of density functional theory (DFT) calculations. Results reveal linear correlations between H-1 (acidic proton) or N-15 chemical shift and proton affinity of Bronsted acid site, suggesting that the chemical shifts can be used to probe intrinsic Bronsted acid strength of solid acids. Steric effects of microporous solid acids on H-1 and N-15 chemical shifts were simulated by varying H center dot center dot center dot N distance or orientation of the C N bond in the CH3CN center dot center dot center dot H+ adsorption complexes. Linear correlation is obtained between H-1 chemical shift and apparent acid strength regardless of the nature of the steric effect, while significant deviation occurs to N-15 chemical shift when the orientation of the C N bond is sharply deviated from its optimal orientation. The calculation results suggest that combination of H-1 and N-15 chemical shift can provide additional information on the structure of zeolite framework. |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000280118500012 |
| 公开日期 | 2010-12-31 |
| 源URL | [http://58.210.77.100/handle/332007/293]  |
| 专题 | 苏州纳米技术与纳米仿生研究所_纳米仿生研究部_邓宗武团队 |
| 通讯作者 | Zhang HL (张海禄) |
| 推荐引用方式 GB/T 7714 | Zhang HL ,Deng ZW . H-1 and N-15 chemical shifts of adsorbed acetonitrile as measures to probe the Bronsted acid strength of solid acids: A DFT study[J]. Journal of Molecular Catalysis a-Chemical,2010(1-2). |
| APA | Zhang HL ,&Deng ZW .(2010).H-1 and N-15 chemical shifts of adsorbed acetonitrile as measures to probe the Bronsted acid strength of solid acids: A DFT study.Journal of Molecular Catalysis a-Chemical(1-2). |
| MLA | Zhang HL ,et al."H-1 and N-15 chemical shifts of adsorbed acetonitrile as measures to probe the Bronsted acid strength of solid acids: A DFT study".Journal of Molecular Catalysis a-Chemical .1-2(2010). |
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