NMR spectroscopy: Quantum-chemical calculations

Wiley Interdisciplinary Reviews: Computational Molecular Science

Volumn 1, Issue 4, 2011, Pages 634-647

  Bühl, Michael ^a   van Mourik, Tanja ^a  

^a UNIVERSITY OF ST ANDREWS   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

QUANTUM-CHEMICAL CALCULATION; SPIN-SPIN COUPLINGS; STRUCTURE DETERMINATION;

NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; QUANTUM CHEMISTRY;

CALCULATIONS;

EID: 84857095758     PISSN: 17590876     EISSN: 17590884     Source Type: Journal    
DOI: 10.1002/wcms.63     Document Type: Review

References (107)

1. Pyykkö P. Theory of NMR parameters. From ramsey to relativity. In: Kaupp M, Bühl M, Malkin VG, eds. Calculation of NMR Parameters. Weinheim: Wiley-VCH; 2004 chapter 2, 7-19.
2. Kaupp M, Bühl M, Malkin VG. Calculation of NMR Parameters. Weinheim: Wiley-VCH; 2004.
3. Autschbach J, Ziegler T. Relativistic calculations of spin-spin coupling constants of heavy nuclei. In: Kaupp M, Bühl M, Malkin VG, eds. Calculation of NMR Parameters. Weinheim: Wiley-VCH; 2004 chapter 15, 249-264.
4. Moon S, Patchkovskii S. First-principles calculations of paramagnetic NMR shifts. In: Kaupp M, Bühl M, Malkin VG, eds. Calculation of NMR Parameters. Weinheim: Wiley-VCH; 2004 chapter 20, 325-338.
5. Searles DJ, Huber H. Molecular dynamics and NMR parameter calculations. In: Kaupp M, Bühl M, Malkin VG, eds. Calculation of NMR Parameters. Weinheim: Wiley-VCH; 2004 chapter 11, 175-189.
6. Ruden TA, Ruud K. Ro-vibrational corrections to NMR parameters. In: Kaupp M, Bühl M, Malkin VG, eds. Calculation of NMR Parameters. Weinheim: Wiley-VCH; 2004 chapter 10, 153-173.
7. Ciofini I. Use of continuum solvent models in magnetic resonance parameter calculation. In: Kaupp M, Bühl M, Malkin VG, eds. Calculation of NMR Parameters. Weinheim: Wiley-VCH; 2004 chapter 12, 191-208.
8. Helgaker T, Jaszunski M, Ruud K. Ab initio methods for the calculation of NMR shielding and indirect spin-spin coupling constants. Chem Rev 1999, 99:293-352.
9. Vaara J. Theory and computation of nuclear magnetic resonance parameters. Phys Chem Chem Phys 2007, 9:5399-5418.
10. Casabianca LB, De Dios AC. Ab initio calculations of NMR chemical shifts. J Chem Phys 2008, 128:052201.
11. Helgaker T, Jaszunski M, Pecul M. The quantum-chemical calculation of NMR indirect spin-spin coupling constants. Prog NMR Spectrosc 2008, 53:249-268.
12. Krivdin LB, Contreras RH. Recent advances in theoretical calculations of indirect spin-spin coupling constants. Ann Rep NMR Spectrosc 2007, 61:133-245.
13. Herzfeld J, Berger AE. Sideband intensities in NMR-spectra of samples spinning at the magic angle. J Chem Phys 1980, 73:6021-6030.
14. Haeberlen U. High resolution NMR in solids: selective averaging. In: Waugh JS, ed. Advances in Magnetic Resonance. New York: Academic Press; 1976, 1.
15. Mehring M. Principles of High Resolution NMR in Solids. 2nd ed. Berlin: Springer-Verlag; 1983.
16. Spiess HW. Rotation of molecules and nuclear spin relaxation. In: Diehl P, Fluck E, Kosfeld R, eds. NMR Basic Principles and Progress Vol. 15. Berlin: Springer-Verlag; 1978, 55-214.
17. Gauss J. Molecular properties. In: Grotendorst J, ed. Modern Methods and Algorithms of Quantum Chemistry. NIC Series Vol. 1: Jülich; 2000, 509-560.
18. Widdifield CM, Schurko RW. Understanding chemical shielding tensors using group theory, MO analysis, and modern density-functional Theory. Concepts Magn Reson A 2009, 34:91-123.
19. Autschbach J, Zheng S. Relativistic computations of NMR parameters from first principles: theory and applications. Ann Rep NMR Spectrosc 2009, 67:1-95.
20. Komorovský S, Repiský M, Malkina OL, Malkin VG. Fully relativistic calculations of NMR shielding tensors using restricted magnetically balanced basis and gauge including atomic orbitals. J Chem Phys 2010, 132:154101.
21. Wolff SK, Ziegler T, van Lenthe E, Baerends EJ. Density functional calculations of nuclear magnetic shieldings using the zeroth-order regular approximation (ZORA) for relativistic effects: ZORA nuclear magnetic resonance. J Chem Phys 1999, 110:7689-7698.
22. Autschbach J, The calculation of NMR parameters in transition metal complexes. Struct Bonding 2004, 112:1-48.
23. Kaupp M. Relativistic effects on NMR chemical shifts. In: Schwerdtfeger P, ed. Relativistic Electronic Structure Theory II: Applications, series Theoretical and Computational Chemistry. Amsterdam: Elsevier; 2004, 187.
24. Harris RK, Hodkinson P, Pickard CJ, Yates JR, Zorin V. Chemical shift computations on a crystallographic basis: some reflections and comments. Magn Reson Chem 2007, 45:S174-S186.
25. Kaupp M, Malkina OL, Malkin VG, Pyykkö P. How do spin-orbit-induced heavy-atom effects on NMR chemical shifts function? Validation of a simple analogy to spin-spin coupling by density functional theory (DFT) calculations on some iodo compounds. Chem Eur J 1998, 4:118-126.
26. Khandogin J, Ziegler T. A simple relativistic correction to the nuclear spin-spin coupling constant. J Phys Chem A 2000, 104:113-120.
27. Autschbach J. Magnitude of finite-nucleus-size effects in relativistic density functional computations of indirect NMR nuclear spin-spin coupling constants. Chem Phys Chem 2009, 10:2274-2283.
28. 197Au from electric field gradient relativistic-coupled cluster and density-functional theory of small molecules and the solid state. J Chem Phys 2005, 122:124317.
29. Kaupp M, Köhler FH. Combining NMR spectroscopy and quantum chemistry as tools to quantify spin density distributions in molecular magnetic compounds. Coord Chem Rev 2009, 253:2376-2386.
30. Pennanen TO, Vaara J. Density-functional calculations of relativistic spin-orbit effects on nuclear magnetic shielding in paramagnetic molecules. J Chem Phys 2005, 123:174102.
31. Hrobárik P, Reviakine R, Arbuzni kov AV, Malkina OL, Malkin VG, Köhler FH, Kaupp M. Density functional calculations of NMR shielding tensors for paramagnetic systems with arbitrary spin multiplicity: validation on 3d metallocenes. J Chem Phys 2007, 126:024107.
32. Pennanen TO, Vaara J. Nuclear magnetic resonance chemical shift in an arbitrary electronic spin state. Phys Rev Lett 2008, 100:133002.
33. d'Avezac M, Marzari N, Mauri F. Spin and orbital magnetic response in metals: susceptibility and NMR shifts. Phys Rev B 2007, 76:165122.
34. Kallay M, Gauss J. Analytic second derivatives for general coupled-cluster and configuration-interaction models. J Chem Phys 2004, 120:6841-6848.
35. Sefzik TH, Turco D, Iuliucci J, Facelli, JC. Modeling NMR chemical shift: a survey of density functional theory approaches for calculating tensor properties. J Phys Chem A 2005, 109:1180-1187.
36. 13C nuclear shielding constants. Chem Phys Lett 2005, 401:7-12.
37. Keal TW, Tozer DJ. The exchange-correlation potential in Kohn-Sham nuclear magnetic resonance shielding calculations. J Chem Phys 2003, 119:3015-3024.
38. Keal TW, Tozer DJ, Helgaker T. GIAO shielding constants and indirect spin-spin coupling constant: performance of density functional methods. Chem Phys Lett 2004, 391:374-379.
39. Zhao Y, Truhlar DG. Improved description of nuclear magnetic resonance chemical shielding constants using the M06-L meta-generalized-gradient-approximation density functional. J Chem Phys A 2008, 112:6794-6799.
40. Arbuznikov AV, Kaupp M. Nuclear shielding constants from localized local hybrid exchange-correlation potentials. Chem Phys Lett 2007, 442:496-503.
41. Keal TW, Helgaker T, Salek P, Tozer DJ. Choice of exchange-correlation functional for computing NMR indirect spin-spin coupling constants. Chem Phys Lett 2006, 435:163-166.
42. Sychrovský V, Gräfenstein J, Cremer D. Nuclear magnetic resonance spin-spin coupling constants from coupled perturbed density functional theory. Chem Phys 2000, 113:3530-3547.
43. Lutnaes OB, Ruden TA, Helgaker T. The performance of hybrid density functional theory for the calculation of indirect nuclear spin-spin coupling constants in substituted hydrocarbons. Mag Res Chem 2004, 42:S117-S127.
44. Helgaker T, Jazuński M, Ruud K, Górska A. Basis-set dependence of nuclear spin-spin coupling constants. Theor Chem Acc 1998, 99:175-182.
45. Jensen F. The basis set convergence of spin-spin coupling constants calculated by density functional methods. J Chem Theor Comp 2006, 2:1360-1369.
46. Jensen F. The optimum contraction of basis sets for calculating spin-spin coupling constants. Theor Chem Acc 2010, 126:371-382.
47. Deng W, Cheeseman JR, Frisch MJ. Calculation of nuclear spin-spin coupling constants of molecules with first and second row atoms in study of basis set dependence. J Chem Theor Comp 2006, 2:1028-1047.
48. 1H chemical shifts, simulated and experimental NMR spectra for sarcosine. Chem Phys Lett 2010, 492:297-301.
49. Grigoleit S, Bühl M. Thermal effects and vibrational corrections to transition metal NMR chemical shifts. Chem Eur J 2004, 10:5541-5552.
50. Kongsted J, Mennucci B. How to model solvent effects on molecular properties using quantum chemistry? Insights from polarizable discrete or continuum solvation models. J Phys Chem A 2007, 111:9890-9900.
51. 59Co NMR chemical shifts in aqueous solution. Chem Eur J 2006, 12:477-488.
52. 195Pt chemical shifts: density functional theory molecular dynamics study of Pt(II) and Pt(IV) anionic complexes in aqueous solution. J Am Chem Soc 2010, 132:3472-3483.
53. 13C chemical shift tensors in potassium carbonate, bicarbonate and related monomethyl derivatives. Solid State Magn Reson 2002, 22:29-49.
54. 3: static and dynamic density functional study from the gas phase to the bulk. Phys Chem Chem Phys. 2011, 13:619-627.
55. 13C NMR calculations. J Org Chem 2009, 74:7254-7260.
56. Jain R, Bally T, Rablen PR. Calculating accurate proton chemical shifts of organic molecules with density functional methods and modest basis sets. J Org Chem 2009, 74:4017-4023.
57. Costa FLP, de Albuquerque ACF, dos Santos FM, de Amorim MB. GIAO-HDFT scaling factor for C-13 NMR chemical shifts calculation. J Phys Org Chem 2010, 23:972-977.
58. Siehl HU. The interplay between experiment and theory: computational NMR spectroscopy of carbocations. Adv Phys Org Chem 2008, 42:125-165. (Review)
59. Saielli G, Bagno A. Can two molecules have the same NMR spectrum? Hexacyclinol Revisited Org Lett 2009, 11:1409-1412.
60. Smith SG, Goodman JM. Assigning stereochemistry to single diastereoisomers by GIAO NMR calculation: the DP4 probability. J Am Chem Soc 2010, 132:12946-12959.
61. Hnyk D, Rankin DWH. Stereochemistry of free boranes and heteroboranes from electron scattering and model chemistries. Dalton Trans 2009, 585-599. (Review)
62. -. Inorg Chem 2007, 46:1771-1777.
63. Bühl M. DFT computations of transition-metal chemical shifts. Ann Rep NMR Spectrosc 2008, 64:77-126.
64. Justino LLG, Ramos ML, Kaupp M, Burrows HD, Fiolhais C, Gil VMS. Density functional theory study of the oxoperoxo vanadium(V) complexes of glycolic acid. Structural correlations with NMR chemical shifts. Dalton Trans 2009, 9735-9745.
65. 13C CP MAS spectra combined with GIAO-DFT calculations. Magn Reson Chem 2009, 47:830-842.
66. 93Nb chemical shifts. Magn Reson Chem 2010, 48:S61-S68.
67. Bagno A, Bini R. NMR spectra of terminal oxo gold and platinum complexes: relativistic DFT predictions. Angew Chem Int Ed Engl 2010, 49:1083-1086.
68. 61Ni NMR chemical shifts. Dalton Trans 2009, 6037-6044.
69. Nahrwohl S, Berger R. Zeroth order regular approximation approach to parity violating nuclear magnetic resonance shielding tensors. J Chem Phys 2009, 130:214101.
70. Oldfield E. Chemical shifts in amino acids, peptides, and proteins: from quantum chemistry to drug design. Ann Rev Phys Chem 2002, 53:349-378.
71. Mulder FAA, Filatov M. NMR chemical shift data and ab initio shielding calculations: emerging tools for protein structure determination. Chem Soc Rev 2010, 39:578-590.
72. Vokáčová Z, Bickelhaupt FM, Šponer J, Sychrovský Structural interpretation of J coupling constants in guanosine and deoxyguanosine: modeling the effects of sugar pucker, backbone conformation, and base pairing. J Phys Chem A 2007, 113:8379-8386.
73. 31P chemical shift tensors and conformation of nucleic acid backbone: a DFT study. J Phys Chem B 2007, 111:2658-2667.
74. NN couplings. J Am Chem Soc 1998, 120:8293-8297.
75. Dingley AD, Masse JE, Peterson RD, Barfield M, Feigon J, Grzesiek S. Internucleotide scalar couplings across hydrogen bonds in Watson-Crick and Hoogsteen base pairs of a DNA triplex. J Am Chem Soc 1999, 121:6019-6027.
76. Van Mourik T, Dingley AJ. Characterization of the monovalent ion position and hydrogen bond network in guanine quartets by DFT calculations of NMR parameters. Chem Eur J 2005, 11:6064-6079.
77. 1H chemical shifts in the hydrogen bonding regions of proteins. J Am Chem Soc 2002, 124:4158-4168.
78. 15N 3-bond and other scalar J-couplings in amide dimers used as peptide models. A density functional theory study. J Phys Chem B 2004, 108:15370-15375.
79. 15N three-bond and other scalar J-couplings in cooperative peptide models. A density functional theory study. J Am Chem Soc 2004, 126:14190-14197.
80. Ratajcyk T, Pecul M, Sadlej J, Helgaker T. Potential energy and spin-spin coupling constants surface of glycolaldehyde. J Phys Chem A 2004, 108:2758-2769.
81. Deniau G, Slawin AMZ, Issberner JP, van Mourik T, Sillar KT, Lambert JJ, O'Hagan D. Synthesis, conformation and biological evaluation of the enantiomers of 3-fluoro-gamma-aminobutyric acid ((R)- and (S)-3F-GABA): an analogue of the neurotransmitter GABA. Chem Bio Chem 2007, 8:2265-2274.
82. Liptak MD, Wen X, Bren KL. NMR and DFT investigation of heme ruffling: functional implications for cytochrome c. J Am Chem Soc 2010, 132:9753-9763.
83. Cuny J, Messaoudi S, Alonzo V, Furet E, Halet JF, Le Fur E, Ashbrook SE, Pickard CJ, Gautier R, Le Polles L. DFT calculations of quadrupolar solid-state NMR properties: some examples in solid-state inorganic chemistry. J Comput Chem 2008, 29:2279-2287.
84. 19F MAS NMR spectroscopy: structural disorder and unusual J couplings in a fluorinated hydroxy-silicate. J Am Chem Soc 2010, 132:15651-15660.
85. 13C solid-state MAS NMR spectroscopy and GIPAW chemical-shift calculations. J Phys Chem A 2010, 114:10435-10442.
86. Wylie BJ, Schwieters CD, Oldfield E, Rienstra CM. Protein structure refinement using 13Cα chemical shift tensors. J Am Chem Soc 2009, 131:985-992.
87. 2O. J Am Chem Soc 2010, 132:4653-4668.
88. 51V NMR chemical shifts calculated from QM/MM models of vanadium chloroperoxidase. Chem Eur J 2007, 13:4723-4732.
89. 51V NMR chemical shifts calculated from QM/MM models of peroxo-forms of vanadium haloperoxidases. J Phys Chem B 2009, 113:4456-4465.
90. 1H solid-state NMR spectroscopy. J Am Chem Soc 2010, 132:2564-2566.
91. 3 (M = Cr, Mo; R = H, CH3, C6H5, F, and Cl) based on density functional theory and gauge-including atomic orbitals. J Phys Chem A 1998, 102:3970-3976.
92. Autschbach J. Analyzing NMR shielding tensors calculated with two-component relativistic methods using spin-free localized molecular orbitals. J Chem Phys 2008, 128:164112.
93. Autschbach J, Zheng SH. Analyzing Pt chemical shifts calculated from relativistic density functional theory using localized orbitals: the role of Pt 5d lone pairs. Magn Reson Chem 2008, 46:S45-S55.
94. Malkin VG, Malkina OL, Casida ME, Salahub DR. Nuclear magnetic resonance shielding tensors calculated with a sum-over-states density functional perturbation theory. J Am Chem Soc 1994, 116:5898-5908.
95. 2) chemical shifts upon deprotonation of group 9 polyamine aqua and alcohol complexes. J Am Chem Soc 2009, 131:11909-11918.
96. 31P NMR studies of triarylphosphine indium trihalide adducts. J Am Chem Soc 2010, 132:5479-5493.
97. Cremer D, Gräfenstein J. Calculation and analysis of NMR spin-spin coupling constants. Phys Chem Chem Phys 2007, 9:2791-2816.
98. Wilkens SJ, Westler WM, Markley JL, Weinhold F. Natural J-coupling analysis: interpretation of scalar J-couplings in terms of natural bond orbitals. J Am Chem Soc 2001, 123:12026-12036.
99. Marek R, Kristkova A, Malinakova K, Tousek J, Marek J, Hocek M, Malkina OL, Malkin VG. Interpretation of indirect nuclear spin-spin couplings in isomers of adenine: novel approach to analyze coupling electron deformation density using localized molecular orbitals. J Phys Chem A 2010, 114:6689-6700.
100. Olejniczak M, Pecul M. Spin-spin coupling constants transmitted through Ir-H···H-N dihydrogen bonds. Chem Phys Chem 2009, 10:1247-1259.
101. 31P lone pairs. J Phys Chem A 2010, 114:1044-1051.
102. Schleyer PV, Maerker C, Dransfeld A, Jiao HJ, Hommes NJRV. Nucleus-independent chemical shifts-a simple and efficient aromaticity probe. J Am Chem Soc 1996, 118:6317-6318.
103. Chen ZF, Wannere CS, Corminboeuf C, Puchta R, Schleyer PV. Nucleus-independent chemical shifts (NICS) as an aromaticity criterion. Chem Rev 2005, 105:3842-3888.
104. Fallah-Bagher-Shaidaei H, Wannere CS, Corminboeuf C, Puchta R, Schleyer PV. Which NICS aromaticity index for planar pi rings is best? Org Lett 2006, 8:863-866.
105. 13C NMR chemical shift study. Tetrahedron 2009, 65:5350-5360.
106. Chen ZF, King RB. Spherical aromaticity: recent work on fullerenes, polyhedral boranes, and related structures. Chem Rev 2005, 105:3613-3642.
107. Lazzeretti P. Ring currents. Prog NMR Spectrosc 2000, 36:1-88.