Calculations of chemical shieldings: Theory and applications

Concepts in Magnetic Resonance Part A: Bridging Education and Research

Volumn 20, Issue 1, 2004, Pages 42-69

  Facelli, Julio C ^a,b,c  

^a UNIVERSITY OF UTAH   (United States)

^b Center for High Performance Computing   (United States)

^c Chem Phys and Med Informatics ^*  (United States)

Author keywords

NMR chemical shieldings; NMR chemical shifts

Indexed keywords

ARTICLE; COMPUTER PROGRAM; DIAGNOSTIC ACCURACY; MATHEMATICAL COMPUTING; NUCLEAR MAGNETIC RESONANCE; QUANTUM CHEMISTRY;

EID: 9644307594     PISSN: 15466086     EISSN: 15525023     Source Type: Journal    
DOI: 10.1002/cmr.a.10096     Document Type: Article

References (89)

1. Purcell EM. 1949. A precise determination of the proton magnetic moment in Bohr magnetons. Phys Rev 76:1262-1263.
2. 3. Phys Rev 76:1460-1470.
3. Ramsey NF. 1950. Magnetic shielding of nuclei in molecules. Phys Rev 78:699-703.
4. Ramsey NF. 1950. The internal diamagnetic field correction in measurements of the proton magnetic moment. Phys Rev 77:567.
5. 13C shielding tensors: Experimental and theoretical determination. Acc Chem Res 20:152-158.
6. Orendt AM. 1996. Chemical shifts measurements in solids. In: Grant DM, Harris RK, editors. Encyclopedia of nuclear magnetic resonance. London: John Wiley & Sons pp 1282-1297.
7. Mason J. 1987. Multinuclear NMR. New York: Plenum Press ch. 3.
8. Ebraheem KAK, Webb GA. 1974. Semi-empirical calculations of the chemical shifts of nuclei other than protons. Prog NMR Spectrosc 11:149-181.
9. Chestnut DB. 1994. Ab initio calculations of NMR chemical shielding. Ann Rep NMR Spectrosc 29:71-122.
10. de Dios AC, Jameson CJ. 1994. The NMR chemical shift: Insight into structure and environment. Ann Rep NMR Spectrosc 29:2-69.
11. Fleischer U, van Wüllen C, Kutzelnigg W. 1998. NMR chemical shift computation: Ab initio. In: von Ragué Schleyer P, editor. Encyclopedia of computational chemistry. London: John Wiley & Sons pp 1827-1835.
12. Jameson CJ, de Dios AC. 2002. Theoretical and physical aspects of nuclear shielding. In: Webb GA, editor. Specialist Periodical Reports on NMR Spectroscopy, Vol. 31. London: The Chemical Society pp 48-78 and previous volumes of this series.
13. Facelli JC, de Dios AC, editors. 1999. Modeling NMR chemical shifts: Gaining insights into structure and environment, ACS Symposium Series 732. Washington, DC: American Chemical Society.
14. http://www.physics.udel.edu/wwwusers/watson/scen103/intel.html.
15. Berini I, Luchiant C, Parigi G. 2001. Solution NMR of paramagnetic molecules. Amsterdam: Elsevier.
16. Facelli JC, Orendt AM, Grant DM, Michl J. 1984. IGLO calculations of the antisymmetric components of the nuclear magnetic shielding tensors. Chem Phys Lett 112:147-149.
17. Robert JB, Wiesenfeld L. 1982. Magnetic anisotropic interactions of nuclei in condensed matter. Phys Reports 86:363-401.
18. Anet FAL, O'Leary DJ. 1991. The shielding tensor. I. Understanding its symmetry properties. Concepts Magn Reson 3:193-214.
19. Buckingham AD, Malm SM. 1971. Asymmetry in the nuclear magnetic shielding tensor. Mol Phys 22:1127-1130.
20. Lipscomb WN. 1966. Chemical shift and other second-order magnetic electric properties of small molecules. Adv Nuclear Magn Reson 2:137-176.
21. Musher JI. 1966. Theory of the chemical shift. Adv Nuclear Magn Reson 2:177-224.
22. Kutzelnigg W, Fleischer U, Schindler M. 1990. The IGLO-method: Ab-initio calculations and interpretation of NMR chemical shifts and magnetic susceptibilities. In: Diehl P, Fluck E, Günther H, Kosfeld R, Seelig J, editors. NMR Basic Principles and Progress, Vol. 23. Berlin: Springer-Verlag pp 167-262.
23. Facelli JC. 1996. Perturbation theory in chemical shielding. In: Grant DM, Harris RK, editors. Encyclopedia of Nuclear Magnetic Resonance. London: John Wiley & Sons pp 4299-4307.
24. Szabo A, Ostlund NS. 1982. Modern quantum chemistry. New York: McGraw-Hill.
25. Pople JA. 1962. Molecular orbital theory of diamagnetism. I. An approximate LCAO scheme. J Chem Phys 36:53-59.
26. Contreras RH, Facelli JC. 1993. Advances in theoretical and physical aspects of spin-spin coupling constants. Ann Rep NMR Spectrosc 27:255-356.
27. Jørgensen P, Simons JP. 1981. Quantum chemistry: Second quantization-based methods. New York: Academic Press.
28. Feyereisen M, Nichols J, Oddershede J, Simons J. 1992. Direct atomic-orbital-based time-dependent Hartree-Fock calculations of frequency-dependent polarizabilities. J Chem Phys 96:2978-2987.
29. Grant DM, Facelli JC, Alderman DW, Sherwood MH. 1993. Carbon-13 chemical shieldings in sugars: Sucrose and methyl α-D-glucopyranoside. In: Tossel JA, editor. Nuclear Magnetic Shielding and Structure. Dordrecht: Kluwer pp 367-384.
30. Sauer SPA, Oddershede J. 1993. Correlated and gauge invariant calculations of nuclear shielding constants. In: Tossel JA, editor. Nuclear Magnetic Shielding and Structure. Dordrecht: Kluwer pp 351-365.
31. Facelli JC, Grant DM. 1993. Analysis of naphthalene molecular symmetry using diffraction and solid state NMR data. Nature 365:325-327.
32. Gauss J, Stanton JF. 2002. Electron-correlated approach for calculation of NMR chemical shifts. Adv Chem Phys 123:355-422.
33. Seminario JM, Politzer P, editors. 1995. Modern density functional theory: A tool for chemistry. In: Theoretical and Computational Chemistry, Vol. 2. Amsterdam: Elsevier Science.
34. Schreckenbach G. 2002. On the relation between a common gauge origin formulation and the GIAO formulation of the NMR shielding tensor. Theoret Chim Acta 108:246-253.
35. Wilson PJ, Amos RD, Handy NC. 1999. Density functional predictions for magnetizabilities and nuclear shielding constants. Mol Phys 97:757-768.
36. Cheeseman JR, Trucks GW, Keith TA, Frisch MJ. 1996. A comparison of models for calculating nuclear magnetic resonance shielding tensors. J Chem Phys 104:5497-5509.
37. Epstein ST. 1973. Ehrenfest's theorem and the (generalized) TRK [Thomas-Reiche-Kuhn] sum rule for variational wave functions. J Chem Phys 58:5184-5185.
38. Epstein ST. 1980. Gage invariance - A brief review. Isr J Chem 19:154-158.
39. Hansen AaE, Bilde M. 1996. Shielding calculations: LORG and SOLO approaches. In: Grant DM, Harris RK, editors. Encyclopedia of Nuclear Magnetic Resonance. London: John Wiley & Sons pp 4292-4299.
40. Keith TA, Bader RFW. 1992. Calculation of magnetic-response properties using atoms in molecules. Chem Phys Lett 194:1-8.
41. Keith TA, Bader RFW. 1993. Calculation of magnetic response properties using a continuous set of gauge transformations. Chem Phys Lett 210:223-231.
42. Geertsen J. 1991. A solution of the gauge-origin problem for the magnetic shielding constant. Chem Phys Lett 179:479-482.
43. Facelli JC, Grant DM, Bouman TD, Hansen AE. 1990. A comparison of the IGLO and LORG methods for the calculation of nuclear magnetic shieldings. J Comp Chem 11:32-44.
44. Bader RFW. 1990. Atoms in molecules - A quantum theory. Oxford: Oxford University Press.
45. Schreckenbach G. 2002. On the relation between a common gauge origin formulation and the GIAO formulation of the NMR shielding tensor. Theor Chim Acta 108:246-253.
46. Facelli JC. 2002. Chemical shielding calculations. In: Grant DM, Harris RK, editors. Encyclopedia of Nuclear Magnetic Resonance, Supplementary Volume. London: John Wiley & Sons pp 323-333.
47. Gaussian03, Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, et al. 2003. Pittsburgh, PA: Gaussian, Inc.
48. Dunning TH. 1989. Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen. J Chem Phys 90:1007-1023.
49. Hehre WJ, Stewart RF, Pople JA. 1969. Self-consistent molecular-orbital methods. I. Use of Gaussian expansions of Slater-type atomic orbitals. J Chem Phys 51:2657-2664.
50. Pulay P, Hinton JF. 1996. Shielding theory: GIAO method. In: Grant DM, Harris RK, editors. Encyclopedia of Nuclear Magnetic Resonance. London: John Wiley & Sons pp 4334-4339.
51. ACESII is a program product of the Quantum Theory Project, University of Florida. Authors: Stanton JF, Gauss J, Watts JD, Nooijen M, Oliphant N, Perera SA, et al. Integral packages included are VMOL (Almlöf J, Taylor PR); VPROPS (Taylor P); ABACUS (Helgaker T, Jensen HJAa, Jørgensen P, Olsen J, Taylor PR).
52. CADPAC: The Cambridge Analytic Derivatives Package Issue 6, Cambridge, 1995. A suite of quantum chemistry programs developed by Amos RD with contributions from Alberts IL, Andrews JS, Colwell SM, Handy NC, Jayatilaka D, Knowles PJ, et al.
53. deMon-KS version 3.3, Casida ME, Paul CD, Goursot A, Koester A, Petterson L, Proynov E, et al. 1997. Université de Montréal: deMon Software.
54. Malkin VG, Malkina OL, Eriksson LA, Salahub DR. 1995. The calculation of NMR and ESR spectroscopy parameters using density functional theory. In: Seminario JM, Politzer P, editors. Modern Density Functional Theory, Vol. 2. Amsterdam: Elsevier Science pp 273-347.
55. NWChem is a computational chemistry package that is designed to run on high-performance parallel super-computers as well as on conventional workstation clusters. It aims to be scalable both in its ability to treat large problems efficiently, and in its usage of available parallel computing resources. NWChem has been developed by the High-performance Computational Chemistry group of the Environmental Molecular Sciences Laboratory (EMSL) at the Pacific Northwest National Laboratory (PNNL).
56. Pulay P, Hinton JF, Wolinski K. 1993. Efficient implementation of the gauge-including atomic orbital method for NMR chemical shift calculations. In: Tossel JA, editor. Nuclear Magnetic Shielding and Structure. Dordrecht: Kluwer pp 243-262.
57. Melo JI, Ruiz de Azua MC, Giribet CG, Aucar GA, Romero RH. 2003. Relativistic effects on the nuclear magnetic shielding tensor. J Chem Phys 118:471-486.
58. Autschbach J, Ziegler T. 2002. Relativistic computation of NMR shieldings and spin-spin coupling constants. In: Grant DM, Harris RK, editors. Encyclopedia of Nuclear Magnetic Resonance, Supplementary Volume. London: John Wiley & Sons pp 306-323.
59. ADF 2000.1, Theoretical Chemistry, Vrije Universiteit, Amsterdam, http://www.scm.com.
60. 13C chemical shift tensors in terpenes. 3. Structural characterization of polymorphous verbenol. J Am Chem Soc 122:3708-3714.
61. Heller J, Laws DD, Tomaselli M, King DS, Wemmer DE, Pines A, et al. 1997. Determination of dihedral angles in peptides through experimental and theoretical studies of α-carbon chemical shielding tensors. J Am Chem Soc 119:7827-7831.
62. Le H, Pearson JG, de Dios AG, Oldfield E. 1995. Protein structure refinement and prediction via NMR chemical shifts and quantum chemistry. J Am Chem Soc 117:3800-3807.
63. Jameson CJ, Osten HJ. 1986. Theoretical aspects of isotope effects on nuclear shielding. Ann Rep NMR Spectrosc 17:1-78.
64. 15N chemical shifts in energetic materials: CP/MAS and ab initio studies of aminonitropyridines, aminonitropyrimidines and their N-oxides. Int J Mol Sci 3:858-872.
65. de Dios AC, Oldfield E. 1996. Recent progress in understanding chemical shifts. Solid State Nucl Magn Reson 6:101-125.
66. 2 group. J Am Chem Soc 107:6749-6754.
67. 13C NMR investigation of solid-state polymorphism in 10-deacetylbaccatin III. J Am Chem Soc 124:10589-10595.
68. 13C magnetic resonance in solids. 7. Methyl carbons. J Am Soc 108:6464-6470.
69. Solum MS, Anderson-Altmann KL, Strohmeier M, Berges DA, Zhang Y, Facelli JC, et al. 1997. Nitrogen-15 chemical shift principal values in nitrogen heterocycles. J Am Chem Soc 119:9804-9809.
70. Facelli JC, McDermott A, Gu Z. 1995. Carbon-13 chemical shift tensors of carboxylic acids. GIAO calculations in the acetic acid-methylamine dimmer. Mol Phys 86:865-872.
71. 15N chemical shifts tensors. Solid State NMR 10:185-189.
72. Ando I, Webb GA. 1981. Some quantum chemical aspects of solvent effects on NMR parameters. Org Magn Reson 15:111-130.
73. Facelli JC, Pugmire RJ, Grant DM. 1996. Nitrogen-15 chemical shift tensor of benzamide: The effect of hydrogen bonding within the crystal lattice. J Am Chem Soc 118:5488-5489.
74. Facelli JC. 2000. Nitrogen-15 chemical shift in the pyridine-methnol complex. Chem Phys Lett 322:91-96.
75. 13C chemical shift of methyl bacteriopheophorbide-a and bacteriochlorophyll-a. J Phys Chem 102:2111-2116.
76. Smith KL, Smoot LD, Fletcher TH, Pugmire RJ. 1994. The structure and reaction processes of coal, Chapter 4. New York: Plenum.
77. 13C chemical shift tensors principal in polycyclic aromatic compounds. J Phys Chem A 105:7468-7472.
78. Wishart D. 1999. Clustan graphics primer: A guide to cluster analysis. Edinburgh: Clustan Ltd.
79. 17O nuclear magnetic resonance chemical shifts. J Chem Phys 105:8995-9006.
80. 17O NMR shielding tensors in transition metal carbonyls based on density functional theory and gauge-including atomic orbitals. J Phys Chem 100:3359-3367.
81. 57Fe nuclear magnetic resonance shielding in ferrocene revisited. A density-functional study of orbital energies, shielding mechanisms, and the influence of the exchange-correlation functional. J Chem Phys 110:11936-11949.
82. Rablen PR, Pearlman SA, Finkbiner J. 1999. A comparison of density methods for the estimation of proton chemical shifts with chemical accuracy. J Chem Phys 103:7357-7363.
83. Wang B, Fleischer U, Hinton J, Pulay P. 2001. Accurate prediction of proton chemical shifts. I. Substituted aromatic hydrocarbons. J Comp Chem 22:1887-1895.
84. Wang B, Hinton J, Pulay P. 2002. Accurate prediction of proton chemical shifts. II. Peptides analogues. J Comp Chem 23:492-497.
85. Ferraro MB, Herr TE, Lazzeretti P, Malagoli M, Zanasi R. 1993. Calculation of molecular magnetic properties within the Landau gauge in hydrogen fluoride, ammonia, and methane molecules. J Chem Phys 98:4030-4040.
86. Höller R, Lischka H. 1980. Coupled-Hartree-Fock calculations of susceptibilities and magnetic shielding constants. I. The first row hydrides lithium hydride, beryllium hydride, borane, methane, ammonia, water, and hydrogen fluoride and the hydrocarbons ethyne, ethene, and ethane. Mol Phys 41:1017-1040.
87. Flygare WH. 1964. Spin-rotation interaction and magnetic shielding in molecules. J Chem Phys 41:793-800.
88. Bryce DL, Wasylishen RE. 2003. Microwave spectroscopy and nuclear magnetic resonance spectroscopy - What is the connection? Acc Chem Res 36:327-334.
89. 13C magnetic resonance in solids. 3. Linear and pseudolinear molecules. J Am Chem Soc 106:7672-7672.