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Magnetochemistry
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Computational Chemistry in Nuclear Magnetic Resonance
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Computational Chemistry in Nuclear Magnetic Resonance

A special issue of Magnetochemistry (ISSN 2312-7481). This special issue belongs to the section "Magnetic Resonances".

Deadline for manuscript submissions: closed (20 November 2023) | Viewed by 21504

Special Issue Editor

Dr. Irina Rusakova

E-Mail Website
Guest Editor
A.E. Favorsky Irkutsk Institute of Chemistry, Siberian Branch of the Russian Academy of Sciences, Favorsky St. 1, 664033 Irkutsk, Russia
Interests: NMR spectroscopy; quantum chemistry; relativistic quantum theory
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleague,

Accurate quantum chemical modeling of NMR spectra is deeply involved in the NMR structural assignment of compounds that are currently of utmost importance in both organic and inorganic chemistry. The development of new effective approaches and computational tools capable of providing very accurate NMR chemical shifts and spin–spin coupling constants is at the cutting edge of modern computational NMR spectroscopy. Since the first application of perturbation theory to NMR properties by Ramsey over 70 years ago, computational methodology has taken a great strides due to both the accelerated progress of computer techniques and the development of electronic theory. Now we are witnessing the flourishing of density functional methods being successfully applied to biological macromolecules at acceptable computational cost. We are also seeing routine use of ab initio wave-function-based correlated methods such as the second-order polarization propagator approach, high-rank coupled-cluster techniques, and many other methods in NMR calculations for medium-size molecules. This Special Issue of the open-access journal Magnetochemistry entitled Computational Chemistry in Nuclear Magnetic Resonance will provide researchers with the opportunity to publish their most recent discoveries in the field of high-quality computational methodologies relating to NMR spectral parameters.

Dr. Irina L. Rusakova
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

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Keywords

  • quantum chemical methods for NMR properties
  • NMR spin-spin coupling constants
  • NMR chemical shifts
  • relativistic effects on NMR properties
  • heavy atom on light atom effect on NMR properties
  • high-quality modeling of NMR spectra
  • media modeling in NMR calculations
  • vibrational effects on NMR properties

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Published Papers (6 papers)

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Research

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15 pages, 2120 KiB  
Article
13C NMR Chemical Shifts of Saccharides in the Solid State: A Density Functional Theory Study
by Hadeel Moustafa, Flemming H. Larsen, Anders Ø. Madsen and Stephan P. A. Sauer
Magnetochemistry 2023, 9(8), 192; https://doi.org/10.3390/magnetochemistry9080192 - 26 Jul 2023
Cited by 3 | Viewed by 2454
Abstract
In this work we present a systematic, theoretical investigation of the 13C NMR chemical shifts for several mono-, di- and trisaccharides in the solid state. The chemical shifts have been calculated using density functional theory (DFT) together with the gauge including the [...] Read more.
In this work we present a systematic, theoretical investigation of the 13C NMR chemical shifts for several mono-, di- and trisaccharides in the solid state. The chemical shifts have been calculated using density functional theory (DFT) together with the gauge including the projector augmented wave (GIPAW) method as implemented in the CASTEP program. We studied the changes in the 13C NMR chemical shifts in particular due to the formation of one or two glycosidic linkages and due to crystal water. The largest changes, up to 14 ppm, are observed between the mono- and disaccharides and typically for the glycosidic linkage atoms, but not in all cases. An analysis of the bond angles at the glycosidic linkage and the observed changes in chemical shifts displays no direct correlation between them. Somewhat smaller changes in the range of 2 to 5 ppm are observed when single crystal water molecules are close to some of the atoms. Relating the changes in the chemical shifts of the carbon atoms closest to the crystal water to the distance between them does, however, not lead to a simple relation between them. Full article
(This article belongs to the Special Issue Computational Chemistry in Nuclear Magnetic Resonance)
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14 pages, 2740 KiB  
Article
The Importance of Solvent Effects in Calculations of NMR Coupling Constants at the Doubles Corrected Higher Random-Phase Approximation
by Louise Møller Jessen, Peter Reinholdt, Jacob Kongsted and Stephan P. A. Sauer
Magnetochemistry 2023, 9(4), 102; https://doi.org/10.3390/magnetochemistry9040102 - 6 Apr 2023
Cited by 7 | Viewed by 2787
Abstract
In this work, 242 NMR spin–spin coupling constants (SSCC) in 20 molecules are calculated, either with correlated wave function methods, SOPPA and HRPA(D), or with density functional theory based on the B3LYP, BHandH, or PBE0 functionals. The calculations were carried out with and [...] Read more.
In this work, 242 NMR spin–spin coupling constants (SSCC) in 20 molecules are calculated, either with correlated wave function methods, SOPPA and HRPA(D), or with density functional theory based on the B3LYP, BHandH, or PBE0 functionals. The calculations were carried out with and without treatment of solvation via a polarizable continuum model in both the geometry optimization step and/or the SSCC calculation, and thereby, four series of calculations were considered (the full-vacuum calculation, the full-solvent calculation, and the two cross combinations). The results were compared with experimental results measured in a solvent. With the goal of reproducing experimental values, we find that the performance of the PBE0 and BHandH SSCCs improves upon including solvation effects. On the other hand, the quality of the B3LYP SSCCs worsens with the inclusion of solvation. Solvation had almost no effect on the performance of the SOPPA and HRPA(D) calculations. We find that the PBE0-based calculations of the spin–spin coupling constants have the best agreement with the experimental data. Full article
(This article belongs to the Special Issue Computational Chemistry in Nuclear Magnetic Resonance)
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15 pages, 1858 KiB  
Article
Extending NMR Quantum Computation Systems by Employing Compounds with Several Heavy Metals as Qubits
by Jéssica Boreli dos Reis Lino, Mateus Aquino Gonçalves, Stephan P. A. Sauer and Teodorico Castro Ramalho
Magnetochemistry 2022, 8(5), 47; https://doi.org/10.3390/magnetochemistry8050047 - 21 Apr 2022
Cited by 4 | Viewed by 3803
Abstract
Nuclear magnetic resonance (NMR) is a spectroscopic method that can be applied to several areas. Currently, this technique is also being used as an experimental quantum simulator, where nuclear spins are employed as quantum bits or qubits. The present work is devoted to [...] Read more.
Nuclear magnetic resonance (NMR) is a spectroscopic method that can be applied to several areas. Currently, this technique is also being used as an experimental quantum simulator, where nuclear spins are employed as quantum bits or qubits. The present work is devoted to studying heavy metal complexes as possible candidates to act as qubit molecules. Nuclei such 113Cd, 199Hg, 125Te, and 77Se assembled with the most common employed nuclei in NMR-QIP implementations (1H, 13C, 19F, 29Si, and 31P) could potentially be used in heteronuclear systems for NMR-QIP implementations. Hence, aiming to contribute to the development of future scalable heteronuclear spin systems, we specially designed four complexes, based on the auspicious qubit systems proposed in our previous work, which will be explored by quantum chemical calculations of their NMR parameters and proposed as suitable qubit molecules. Chemical shifts and spin–spin coupling constants in four complexes were examined using the spin–orbit zeroth-order regular approximation (ZORA) at the density functional theory (DFT) level, as well as the relaxation parameters (T1 and T2). Examining the required spectral properties of NMR-QIP, all the designed complexes were found to be promising candidates for qubit molecules. Full article
(This article belongs to the Special Issue Computational Chemistry in Nuclear Magnetic Resonance)
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Review

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55 pages, 8990 KiB  
Review
Relativistic Effects from Heavy Main Group p-Elements on the NMR Chemical Shifts of Light Atoms: From Pioneering Studies to Recent Advances
by Irina L. Rusakova and Yuriy Yu. Rusakov
Magnetochemistry 2023, 9(1), 24; https://doi.org/10.3390/magnetochemistry9010024 - 7 Jan 2023
Cited by 12 | Viewed by 2905
Abstract
This review represents a compendium of computational studies of relativistic effects on the NMR chemical shifts of light nuclei caused by the presence of heavy main group p-block elements in molecules. The narration starts from a brief discussion of the relativistic theories and [...] Read more.
This review represents a compendium of computational studies of relativistic effects on the NMR chemical shifts of light nuclei caused by the presence of heavy main group p-block elements in molecules. The narration starts from a brief discussion of the relativistic theories and quantum chemical methods for the calculation of NMR chemical shifts at the relativistic level of the electronic theory. The main part of the review contains a survey on the relativistic calculations of NMR shielding constants of the most popular NMR-active light nuclei such as 1H, 13C, 19F, 29Si, 15N, and 31P of compounds containing heavy p-elements. A special focus is placed on the relativistic effects initiated by the 16th and 17th group elements. Different factors governing the behavior of the relativistic effects on the chemical shifts of light atoms are discussed. In particular, the stereochemistry of the relativistic “heavy atom on the light atom” effect and the influence of the spin–orbit relativistic effects on the vibrational contributions to the shielding constants of light nuclei are considered. Full article
(This article belongs to the Special Issue Computational Chemistry in Nuclear Magnetic Resonance)
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35 pages, 22248 KiB  
Review
The Structure of Biologically Active Functionalized Azoles: NMR Spectroscopy and Quantum Chemistry
by Lyudmila I. Larina
Magnetochemistry 2022, 8(5), 52; https://doi.org/10.3390/magnetochemistry8050052 - 6 May 2022
Cited by 6 | Viewed by 2941
Abstract
This review summarizes the data on the stereochemical structure of functionalized azoles (pyrazoles, imidazoles, triazoles, thiazoles, and benzazoles) and related compounds obtained by multipulse and multinuclear 1H, 13C, 15N NMR spectroscopy and quantum chemistry. The stereochemistry of functionalized azoles is [...] Read more.
This review summarizes the data on the stereochemical structure of functionalized azoles (pyrazoles, imidazoles, triazoles, thiazoles, and benzazoles) and related compounds obtained by multipulse and multinuclear 1H, 13C, 15N NMR spectroscopy and quantum chemistry. The stereochemistry of functionalized azoles is a challenging topic of theoretical research, as the correct interpretation of their chemical behavior and biological activity depends on understanding the factors that determine the stereochemical features and relative stability of their tautomers. NMR spectroscopy, in combination with quantum chemical calculations, is the most convenient and reliable approach to the evaluation of the stereochemical behavior of, in particular, nitrogen-containing heteroaromatic and heterocyclic compounds. Over the last decade, 15N NMR spectroscopy has become almost an express method for the determination of the structure of nitrogen-containing heterocycles. Full article
(This article belongs to the Special Issue Computational Chemistry in Nuclear Magnetic Resonance)
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72 pages, 1677 KiB  
Review
Quantum Chemical Approaches to the Calculation of NMR Parameters: From Fundamentals to Recent Advances
by Irina L. Rusakova
Magnetochemistry 2022, 8(5), 50; https://doi.org/10.3390/magnetochemistry8050050 - 5 May 2022
Cited by 21 | Viewed by 5184
Abstract
Quantum chemical methods for the calculation of indirect NMR spin–spin coupling constants and chemical shifts are always in progress. They never stay the same due to permanently developing computational facilities, which open new perspectives and create new challenges every now and then. This [...] Read more.
Quantum chemical methods for the calculation of indirect NMR spin–spin coupling constants and chemical shifts are always in progress. They never stay the same due to permanently developing computational facilities, which open new perspectives and create new challenges every now and then. This review starts from the fundamentals of the nonrelativistic and relativistic theory of nuclear magnetic resonance parameters, and gradually moves towards the discussion of the most popular common and newly developed methodologies for quantum chemical modeling of NMR spectra. Full article
(This article belongs to the Special Issue Computational Chemistry in Nuclear Magnetic Resonance)
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