Performance of DFT for ~(29)Si NMR Chemical Shifts of Silanes

Thomas Heine; Annick Goursot; Gotthard Seifert; Jacques Weber

首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Performance of DFT for ~(29)Si NMR Chemical Shifts of Silanes

【24h】

Performance of DFT for ~(29)Si NMR Chemical Shifts of Silanes

机译：DFT对硅烷〜（29）Si NMR化学位移的影响

获取原文

获取原文并翻译 | 示例

掌桥外文数据库（机构版） >>

开具论文收录证明 >>

文献代查 >>

页面导航

摘要
著录项
相似文献
相关主题

摘要

The predictive power of DFf. HP. and MP2 ~(29)Si l'II'MR chemical shift calculations for silane molecules. including fluoro- and methylsilanes (Sin,H_(2n+2) (n = I. 5). SinF_(2n+2) (n = 1... 3). and SiH_mX_(4-m) (X = F,CH_3)) is compared. A systematic accumulation of error proportional to the number of hydrogen neighbors to silicon sites is observed for DFf for all applied exchange-correlation functionals. whereas MP_2 is l1ot affected by this problem. A proposed empirical correction scheme for DFf provides excellent agreement with experiment with any exchange-correlation functional employed in this study.

机译：DFf的预测能力。生命值。和硅烷分子的MP2〜（29）Si l'II'MR化学位移计算。包括氟硅烷和甲基硅烷（Sin，H_（2n + 2）（n = 1.5）。SinF_（2n + 2）（n = 1 ... 3）。和SiH_mX_（4-m）（X = F，比较CH_3））。对于所有应用的交换相关功能，对于DFf，观察到与硅位点的氢邻域数量成正比的系统误差累积。而MP_2则受此问题的影响。提出的针对DFf的经验校正方案与本研究中使用的任何交换相关函数的实验提供了极好的一致性。

著录项

来源
《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2001年第3期|共7页
作者
Thomas Heine; Annick Goursot; Gotthard Seifert; Jacques Weber;
展开▼
作者单位

展开▼
收录信息
原文格式 PDF
正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
关键词

相似文献

外文文献
中文文献
专利

1. Performance of DFT for ~(29)Si NMR Chemical Shifts of Silanes [J] . Thomas Heine, Annick Goursot, Gotthard Seifert, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2001,第3期

机译：DFT对硅烷〜（29）Si NMR化学位移的影响
2. Copolymerization of tetraethoxysilane and dimethyl(diethoxy)silane studied by ~(29)Si NMR and ab initio calculations of ~(29)Si NMR chemical shifts [J] . J. Brus, J. Dybal Polymer: The International Journal for the Science and Technology of Polymers . 1999,第25期

机译：〜（29）Si NMR研究四乙氧基硅烷与二甲基（二乙氧基）硅烷的共聚反应和〜（29）Si NMR化学位移的从头算
3. Quantum-Chemical Calculations of NMR Chemical Shifts of Organic Molecules: VI.~* Accuracy of DFT Calculations of ~(29)Si Chemical Shifts of Four-Coordinate Silicon Compounds [J] . K. A. Chernyshev, L. B. Krivdin Russian Journal of Organic Chemistry . 2012,第12期

机译：有机分子的NMR化学位移的量子化学计算：VI。〜*四坐标硅化合物〜（29）Si化学位移的DFT计算精度
4. 29{sup left}Si NMR chemical shifts and energetics of silica-serine and silica-polyalcohol complexes as indicators of silica biomineralization mechanisms [C] . N. Sahai, J. A. Tossell Symposium on mineralization in ntural and synthetic biomaterials . 2000

机译：29 {Sup左}二氧化硅和二氧化硅 - 多元醇配合物的Si NMR化学位移和能量学作为二氧化硅生物矿化机制的指标
5. Application of DFT-Derived Relationships Between Chemical Environment and 29Si Nuclear Magnetic Resonance Spectroscopy to Determine Structure in Silicon Oxycarbide Ceramics. [D] . Nimmo, John Paul, II. 2017

机译：DFT派生的化学环境与29Si核磁共振光谱之间的关系在确定碳氧化硅陶瓷中的结构中的应用。
6. Carbon-13 chemical-shift tensors in indigo: A two-dimensional NMR-ROCSA and DFT Study [O] . Sean T. Holmes, Cecil Dybowski -1

机译：靛蓝中的碳13化学位移张量：二维NMR-ROCSA和DFT研究
7. 29Si NMR chemical shifts of silane derivatives [O] . Corminboeuf, Anne-Clémence, Heine, Thomas, Weber, Jacques 2002

机译：硅烷衍生物的29Si NMR化学位移

Performance of DFT for ~(29)Si NMR Chemical Shifts of Silanes

摘要

著录项

相似文献

相关主题

期刊订阅