Spectroscopic characterization of Hg(II)-thiolate complexes is central to the bioinorganic chemistry of Hg(II). Interpretation of ^(199)Hg NMR usually relies on data recorded for reference compounds; however, here, it is demonstrated that ^(199)Hg NMR chemical shifts may be calculated within 40 ppm of experimental values for 2-, 3-, and 4-coordinate Hg(II)-thiolate complexes, using the PBE0 functional, the QZ4P basis set on Hg and S and TZP on all other atoms, and SO-ZORA to account for...
[NMR paper] Automated Fragmentation Polarizable Embedding DFT Calculations of NMR Shielding Constants of Proteins with Application to Chemical Shift Predictions.
Automated Fragmentation Polarizable Embedding DFT Calculations of NMR Shielding Constants of Proteins with Application to Chemical Shift Predictions.
Related Articles Automated Fragmentation Polarizable Embedding DFT Calculations of NMR Shielding Constants of Proteins with Application to Chemical Shift Predictions.
J Chem Theory Comput. 2016 Dec 19;
Authors: Steinmann C, Bratholm LA, Olsen JM, Kongsted J
Abstract
Full-protein NMR shielding constants based on ab initio calculations are desirable since they can assist in...
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12-21-2016 07:20 AM
[NMR paper] Towards Relatively General and Accurate Quantum Chemical Predictions of Solid-State (17)O NMR Chemical Shifts in Various Biologically Relevant Oxygen-containing Compounds.
Towards Relatively General and Accurate Quantum Chemical Predictions of Solid-State (17)O NMR Chemical Shifts in Various Biologically Relevant Oxygen-containing Compounds.
Towards Relatively General and Accurate Quantum Chemical Predictions of Solid-State (17)O NMR Chemical Shifts in Various Biologically Relevant Oxygen-containing Compounds.
J Phys Chem B. 2015 Aug 14;
Authors: Rorick A, Michael MA, Yang L, Zhang Y
Abstract
Oxygen is an important element in most biologically significant molecules and experimental solid-state...
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08-15-2015 04:01 PM
Lecture 9. Chemical Shift. 1H NMR Chemical Shifts.
Lecture 9. Chemical Shift. 1H NMR Chemical Shifts.
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Lecture 9. Chemical Shift. 1H NMR Chemical Shifts.
This video is part of a 28-lecture graduate-level course titled "Organic Spectroscopy" taught at UC Irvine by Professor James S. Nowick. The course covers in...
From:UCITLTC
Views:7351
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03-22-2013 05:19 AM
Lecture 10. 13C NMR Chemical Shifts. Chemical Equivalence and Spin-Spin Coupling.
Lecture 10. 13C NMR Chemical Shifts. Chemical Equivalence and Spin-Spin Coupling.
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Lecture 10. 13C NMR Chemical Shifts. Chemical Equivalence and Spin-Spin Coupling.
This video is part of a 28-lecture graduate-level course titled "Organic Spectroscopy" taught at UC Irvine by Professor James S. Nowick. The course covers in...
From:UCITLTC
Views:12165
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03-07-2013 05:38 AM
[NMR paper] The (17)O-NMR shielding range and shielding time scale and detection of discrete hydr
The (17)O-NMR shielding range and shielding time scale and detection of discrete hydrogen-bonded conformational states in peptides.
Related Articles The (17)O-NMR shielding range and shielding time scale and detection of discrete hydrogen-bonded conformational states in peptides.
Biopolymers. 2001 Sep;59(3):125-30
Authors: Gerothanassis IP
The (17)O-NMR shielding range and shielding time scale due to hydrogen-bonding interactions in peptides are critically evaluated relative to those of (1)H-NMR. Furthermore, the assumptions and conclusions in...