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Theoretical predictions of P-31 NMR chemical shift threshold of trimethylphosphine oxide absorbed on solid acid catalysts
文献类型：期刊论文
| 作者 | Zheng, Anmin1,2; Zhang, Hailu1; Lu, Xin3,4; Liu, Shang-Bin1,2; Deng, Feng |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY B
 |
| 出版日期 | 2008-04-17 |
| 卷号 | 112期号:15页码:4496-4505 |
| 英文摘要 | The P-31 NMR chemical shifts of adsorbed trimethylphosphine oxide (TMPO) and the configurations of the corresponding TMPOH+ complexes on Bronsted acid sites with varying acid strengths in modeled zeolites have been predicted theoretically by means of density functional theory (DFT) quantum chemical calculations. The configuration of each TMPOH+ complex was optimized at the PW91/DNP level based on an 8T cluster model, whereas the IT chemical shifts were calculated with the gauge including atomic orbital (GIAO) approach at both the HF/TZVP and MP2/TZVP levels. A linear correlation between the P-31 chemical shift of adsorbed TMPO and the proton affinity of the solid acids was observed, and a threshold for superacidity (86 ppm) was determined. This threshold for superacidity was also confirmed by comparative investigations on other superacid systems, such as carborane acid and heteropolyoxometalate H3PW12O40. In conjunction with the strong correlation between the MP2 and the HF P-31 isotropic shifts, the 8T cluster model was extended to more sophisticated models (up to 72T) that are not readily tractable at the GIAO-MP2 level, and a P-31 chemical shift of 86 ppm was determined for TMPO adsorbed on zeolite H-ZSM-5, which is in good agreement with the NMR experimental data. |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 类目[WOS] | Chemistry, Physical |
| 研究领域[WOS] | Chemistry |
| 关键词[WOS] | BRONSTED ACID ; STATE NMR ; AB-INITIO ; CONVERSION REACTIONS ; ZEOLITE MCM-22 ; ONIOM METHOD ; H-MORDENITE ; BASIS-SETS ; SITES ; STRENGTH |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000254883500007 |
| 公开日期 | 2015-10-13 |
| 源URL | [http://ir.wipm.ac.cn/handle/112942/7968]  |
| 专题 | 武汉物理与数学研究所_2011年以前论文发表（包括2011年） |
| 作者单位 | 1.Chinese Acad Sci, Wuhan Inst Phys & Mathemat, Wuhan Ctr Magnet Resonance, State Key Lab Magnet Resonance & Atom Mol Phys, Wuhan 430071, Peoples R China 2.Acad Sinica, Inst Atom & Mol Sci, Taipei 106, Taiwan 3.Xiamen Univ, State Key Lab Phys Chem Solid Surface, Coll Chem & Chem Engn, Xiamen 361005, Peoples R China 4.Xiamen Univ, Ctr Theoret Chem, Coll Chem & Chem Engn, Xiamen 361005, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zheng, Anmin,Zhang, Hailu,Lu, Xin,et al. Theoretical predictions of P-31 NMR chemical shift threshold of trimethylphosphine oxide absorbed on solid acid catalysts[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2008,112(15):4496-4505. |
| APA | Zheng, Anmin,Zhang, Hailu,Lu, Xin,Liu, Shang-Bin,&Deng, Feng.(2008).Theoretical predictions of P-31 NMR chemical shift threshold of trimethylphosphine oxide absorbed on solid acid catalysts.JOURNAL OF PHYSICAL CHEMISTRY B,112(15),4496-4505. |
| MLA | Zheng, Anmin,et al."Theoretical predictions of P-31 NMR chemical shift threshold of trimethylphosphine oxide absorbed on solid acid catalysts".JOURNAL OF PHYSICAL CHEMISTRY B 112.15(2008):4496-4505. |
入库方式： OAI收割
来源：武汉物理与数学研究所
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