Chemical shift tensors: theory and application to molecular structural problems.
作者信息
Facelli Julio C
机构信息
Department of Biomedical Informatics, Center for High Performance Computing, University of Utah, 155 South 1452 East RM 405, Salt Lake City, UT 84112-0190, USA.
出版信息
Prog Nucl Magn Reson Spectrosc. 2011 May;58(3-4):176-201. doi: 10.1016/j.pnmrs.2010.10.003. Epub 2010 Dec 15.
Abstract
摘要
相似文献
1
Chemical shift tensors: theory and application to molecular structural problems.化学位移张量：理论及其在分子结构问题中的应用
Prog Nucl Magn Reson Spectrosc. 2011 May;58(3-4):176-201. doi: 10.1016/j.pnmrs.2010.10.003. Epub 2010 Dec 15.
2
Suitable basis sets for accurate NMR chemical shift calculations: an application to in vivo studies of benzothiazole metabolites.适用于准确 NMR 化学位移计算的基组：在苯并噻唑代谢物体内研究中的应用。
Interdiscip Sci. 2009 Jun;1(2):99-107. doi: 10.1007/s12539-009-0006-3. Epub 2009 Feb 19.
3
Determination of accurate backbone chemical shift tensors in microcrystalline proteins by integrating MAS NMR and QM/MM.通过整合 MAS NMR 和 QM/MM 技术，精确测定微晶体蛋白质的骨架化学位移张量。
Phys Chem Chem Phys. 2018 Apr 4;20(14):9543-9553. doi: 10.1039/c8cp00647d.
4
Carbon-13 chemical-shift tensors in indigo: A two-dimensional NMR-ROCSA and DFT Study.靛蓝中碳-13化学位移张量：二维核磁共振旋转回波化学位移相关谱（NMR-ROCSA）和密度泛函理论（DFT）研究
Solid State Nucl Magn Reson. 2015 Nov;72:90-5. doi: 10.1016/j.ssnmr.2015.08.004. Epub 2015 Sep 3.
5
31P chemical shift tensors for canonical and non-canonical conformations of nucleic acids: a DFT study and NMR implications.核酸标准和非标准构象的31P化学位移张量：密度泛函理论研究及核磁共振意义
J Phys Chem B. 2008 Mar 20;112(11):3470-8. doi: 10.1021/jp076073n. Epub 2008 Feb 26.
6
The proton nuclear magnetic shielding tensors in biphenyl: experiment and theory.联苯中的质子核磁共振屏蔽张量：实验与理论
J Magn Reson. 2005 Jul;175(1):52-64. doi: 10.1016/j.jmr.2005.03.010. Epub 2005 Apr 19.
7
A high-field solid-state 35/37Cl NMR and quantum chemical investigation of the chlorine quadrupolar and chemical shift tensors in amino acid hydrochlorides.氨基酸盐酸盐中氯四极矩和化学位移张量的高场固态35/37Cl核磁共振及量子化学研究。
Phys Chem Chem Phys. 2007 Dec 21;9(47):6219-30. doi: 10.1039/b712688c. Epub 2007 Nov 8.
8
NMR chemical shift in an electronic state with arbitrary degeneracy.任意简并电子态中的核磁共振化学位移。
Phys Rev Lett. 2012 Aug 17;109(7):073001. doi: 10.1103/PhysRevLett.109.073001. Epub 2012 Aug 16.
9
Proton chemical shift tensors determined by 3D ultrafast MAS double-quantum NMR spectroscopy.通过三维超快魔角旋转双量子核磁共振光谱法测定的质子化学位移张量。
J Chem Phys. 2015 Oct 14;143(14):144201. doi: 10.1063/1.4933114.
10
Probing local structure in zeolite frameworks: ultrahigh-field NMR measurements and accurate first-principles calculations of zeolite 29Si magnetic shielding tensors.探测沸石骨架中的局部结构：超高场核磁共振测量及沸石29Si磁屏蔽张量的精确第一性原理计算
J Am Chem Soc. 2008 Mar 12;130(10):3095-105. doi: 10.1021/ja077430a. Epub 2008 Feb 19.
引用本文的文献
1
High-Precision Determination of NMR Interaction Parameters by Measurement of Single Crystals: A Review of Classical and Advanced Methods.通过单晶测量高精度测定核磁共振相互作用参数：经典方法与先进方法综述
Molecules. 2024 Aug 31;29(17):4148. doi: 10.3390/molecules29174148.
2
Low-Scaling, Efficient and Memory Optimized Computation of Nuclear Magnetic Resonance Shieldings within the Random Phase Approximation Using Cholesky-Decomposed Densities and an Attenuated Coulomb Metric.利用Cholesky分解密度和衰减库仑度量在随机相位近似内进行低尺度、高效且内存优化的核磁共振屏蔽计算。
J Phys Chem A. 2024 Sep 19;128(37):7950-7965. doi: 10.1021/acs.jpca.4c02773. Epub 2024 Sep 6.
3
Mechanochemical Synthesis of a Sodium Anion Complex [Na(2,2,2-cryptand)Na] and Studies of Its Reactivity: Two-Electron and One-Electron Reductions.钠阴离子配合物[Na(2,2,2-穴醚)Na]的机械化学合成及其反应性研究：双电子和单电子还原
Inorg Chem. 2024 Aug 12;63(32):15247-15258. doi: 10.1021/acs.inorgchem.4c02914. Epub 2024 Jul 28.
4
Automatic fitting of multiple-field solid-state NMR spectra.多场固态核磁共振谱的自动拟合
Solid State Nucl Magn Reson. 2024 Jun;131:101935. doi: 10.1016/j.ssnmr.2024.101935. Epub 2024 Apr 7.
5
New pecJ- ( = 1, 2) Basis Sets for Selenium Atom Purposed for the Calculations of NMR Spin-Spin Coupling Constants Involving Selenium.硒原子 NMR 自旋-自旋耦合常数计算用新型 pecJ- ( = 1, 2)硒原子基组。
Int J Mol Sci. 2023 Apr 25;24(9):7841. doi: 10.3390/ijms24097841.
6
Machine Learning Full NMR Chemical Shift Tensors of Silicon Oxides with Equivariant Graph Neural Networks.利用等变图神经网络对氧化硅进行机器学习全 NMR 化学位移张量。
J Phys Chem A. 2023 Mar 16;127(10):2388-2398. doi: 10.1021/acs.jpca.2c07530. Epub 2023 Mar 2.
7
Experimental and Computational Study of Novel Pyrazole Azo Dyes as Colored Materials for Light Color Paints.新型吡唑偶氮染料作为浅色涂料着色材料的实验与计算研究
Materials (Basel). 2022 Aug 11;15(16):5507. doi: 10.3390/ma15165507.
8
Imaging active site chemistry and protonation states: NMR crystallography of the tryptophan synthase α-aminoacrylate intermediate.成像活性位点化学和质子化状态：色氨酸合酶 α-氨基丙烯酸中间物的 NMR 晶体学。
Proc Natl Acad Sci U S A. 2022 Jan 11;119(2). doi: 10.1073/pnas.2109235119.
9
Solid-state NMR spectroscopy.固态核磁共振光谱学
Nat Rev Methods Primers. 2021;1. doi: 10.1038/s43586-020-00002-1. Epub 2021 Jan 14.
10
Visualisation of Chemical Shielding Tensors (VIST) to Elucidate Aromaticity and Antiaromaticity.用于阐明芳香性和反芳香性的化学屏蔽张量可视化（VIST）
European J Org Chem. 2021 May 7;2021(17):2529-2539. doi: 10.1002/ejoc.202100352. Epub 2021 May 5.
本文引用的文献
1
Nucleus-Independent Chemical Shifts: A Simple and Efficient Aromaticity Probe.核独立化学位移：一种简单高效的芳香性探针。
J Am Chem Soc. 1996 Jul 3;118(26):6317-6318. doi: 10.1021/ja960582d.
2
Relativistic DFT Calculation of (119)Sn Chemical Shifts and Coupling Constants in Tin Compounds.锡化合物中(119)Sn化学位移和耦合常数的相对论密度泛函理论计算
J Chem Theory Comput. 2006 Jan;2(1):37-46. doi: 10.1021/ct050173k.
3
Heavy Halogen Atom Effect on (13)C NMR Chemical Shifts in Monohalo Derivatives of Cyclohexane and Pyran. Experimental and Theoretical Study.重卤素原子对环己烷和吡喃单卤代衍生物中碳-13核磁共振化学位移的影响。实验与理论研究。
J Chem Theory Comput. 2009 Sep 8;5(9):2222-8. doi: 10.1021/ct800520w.
4
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials.量子 espresso：一个用于材料量子模拟的模块化开源软件项目。
J Phys Condens Matter. 2009 Sep 30;21(39):395502. doi: 10.1088/0953-8984/21/39/395502. Epub 2009 Sep 1.
5
A combined solid-state NMR and synchrotron X-ray diffraction powder study on the structure of the antioxidant (+)-catechin 4.5-hydrate.采用固态 NMR 和同步辐射 X 射线粉末衍射的联合研究对抗氧化剂 (+)-儿茶素 4.5 水合物的结构进行了研究。
J Am Chem Soc. 2010 Mar 10;132(9):2928-37. doi: 10.1021/ja907671p.
6
NMR chemical shift data and ab initio shielding calculations: emerging tools for protein structure determination.NMR 化学位移数据和从头计算屏蔽计算：用于蛋白质结构测定的新兴工具。
Chem Soc Rev. 2010 Feb;39(2):578-90. doi: 10.1039/b811366c. Epub 2009 Nov 4.
7
AM1 parameters for the prediction of 1H and 13C NMR chemical shifts in proteins.用于预测蛋白质中 1H 和 13C NMR 化学位移的 AM1 参数。
J Phys Chem A. 2009 Oct 29;113(43):11550-9. doi: 10.1021/jp9028722.
8
A combined first principles computational and solid-state NMR study of a molecular crystal: flurbiprofen.分子晶体氟比洛芬的第一性原理计算与固态核磁共振联合研究
Phys Chem Chem Phys. 2005 Apr 7;7(7):1402-7. doi: 10.1039/b500674k.
9
Assessment of theoretical prediction of the NMR shielding tensor of 195PtClxBr(6-x)(2-) complexes by DFT calculations: experimental and computational results.通过密度泛函理论计算评估195PtClxBr(6 - x)(2 - )配合物核磁共振屏蔽张量的理论预测：实验与计算结果
Phys Chem Chem Phys. 2005 Apr 21;7(8):1732-8. doi: 10.1039/b500574d.
10
Implementation of a hybrid DFT method for calculating NMR shieldings using Slater-type orbitals with spin-orbital coupling included. Applications to 187Os, 195Pt, and 13C in heavy-metal complexes.使用包含自旋-轨道耦合的 Slater 型轨道实施混合 DFT 方法计算 NMR 屏蔽。在重金属配合物中 187Os、195Pt 和 13C 的应用。
J Phys Chem A. 2009 Oct 29;113(43):11495-500. doi: 10.1021/jp901991s.
Zotero 插件