Calculations of nuclear spin-spin coupling constants

Progress in Nuclear Magnetic Resonance Spectroscopy

Volumn 11, Issue 1, 1977, Pages 1-78

  Kowalewski, Jozef ^a  

^a STOCKHOLM UNIVERSITY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0002879226     PISSN: 00796565     EISSN: None     Source Type: Journal    
DOI: 10.1016/0079-6565(77)80013-7     Document Type: Review

References (343)

1. Molecular orbital theory of nuclear spin coupling constants
2. Chapter 1 The theory of nuclear spin-spin coupling in high resolution NMR spectroscopy
3. Improved relativistic corrections to the Fermi-contact hyperfine Hamiltonian
4. Relativistic Correction Factors to the Magnetic Dipole and Electric Quadrupole Hyperfine Integrals Calculated with Hydrogen Wave Functions
5. Relativistic Hyperfine Structure Correction Factors for d and f Electrons Calculated with Hydrogen Wave Functions
6. Hydrogen-like relativistic corrections for electric and magnetic hyperfine integrals
7. On the reduction of the Dirac equation to non-relativistic form: the Fermi contact interaction in the hydrogen atom
8. Comments on calculations of nuclear spin-spin coupling constants using the blinder operator
9. An Extended Hückel Theory. I. Hydrocarbons
10. A molecular orbital theory of hydrocarbons
11. Approximate Self-Consistent Molecular-Orbital Theory. V. Intermediate Neglect of Differential Overlap
12. Calculation of the n.m.r. Spin-Spin Coupling Constants in Ethylene
13. Geminal Proton-Proton Coupling Constant
14. A CNDO calculation of nuclear spin-spin coupling constants in hydrocarbons
15. The effect of one-centre exchange integrals on the coupling constants in some simple hydrocarbons and their derivatives
16. Interactions Intramolécularies—XVII Calcul des constantes de couplage en RMN du cyclohexane et de cyclohexanes substitués. Comparaison des méthodes de Pople et Santry et des perturbations finies
17. Molecular orbital theory of nuclear spin-coupling constants: implications for fluorine couplings
18. Erratum: Self-consistent perturbation theory of nuclear spin-coupling constants: Application to couplings involving fluorine
19. Comparison of the sum-over-states and finite perturbation theories of electrical polarizability and nuclear spin-spin coupling
20. Observations Concerning Directly and Nondirectly Bonded13C-H Couplings with Respect to Symmetry Considerations
21. Symmetry components analysis of nuclear spin-spin coupling constants
22. Double perturbation calculations of spin-spin coupling constants using localized orbitals
23. The Density Matrix in Many-Electron Quantum Mechanics. II. Separation of Space and Spin Variables; Spin Coupling Problems
24. Electron Correlation and the Nuclear Spin–Spin Coupling Constant. II. The Generalized Product Approximation with Intergroup Configuration Interaction
25. The calculation of nuclear spin-spin coupling constants using CNDO/2 and INDO SCFMO methods—the inclusion of orbital and spin-dipolar components
26. Nuclear screening tensors and the orbital contribution to the nuclear spin coupling tensor
27. Calculation of the indirect nuclear spin-spin coupling constant of the hydrogen molecule by the truncated matrix sum method
28. Accurate Electronic Wave Functions for the H2 Molecule
29. The Fermi contact nuclear spin-spin coupling in HD
30. Calculation of the NMR Spin Coupling Constant in HD
31. The Fermi contact contribution to electron coupled nuclear spin-spin interactions
32. Electron-coupled nuclear spin-spin interactions in hydrogen and its isotopomers
33. A Variational Method for Calculating Nuclear Spin-Spin Interactions in Molecules
34. On the perturbation-variational calculation of the nuclear spin-spin coupling in HD
35. Finite nucleus models for molecular calculations
36. A CNDO and INDO calculation of nuclear spin-spin coupling constants in HF, HF 2 − and H2F 3 −
37. Sum-over-states calculation of the nuclear spin coupling constant of hydrogen fluoride
38. Theoretical Study of Several Electronic States of the Hydrogen Fluoride Molecule
39. Berechnung von Kernspinkopplungskonstanten einfacher Kohlenwasserstoffe aus NEMO-Wellenfunktionen
40. High-Resolution Nuclear-Magnetic-Resonance Spectra of Hydrocarbon Groupings. VI. The Hydrogen Spectra of Carbon-13 Substituted Ethane, Ethylene and Acetylene
41. Semi-empirical MO calculations of nuclear spin coupling constants
42. Correlation between C-H and C-C spin-spin coupling constants and s character of hybrids calculated by the maximum overlap method
43. A pseudo-atom molecular orbital approach to substituent effects in organic compounds
44. A Theoretical Interpretation of Substituent Effects on the H–H and 13C–H Spin Coupling Constants for CH3X, (CH2)2X, and CH2=CHX Derivatives
45. Zur quantenchemischen Berechnung von NMR-Parametern auf der Basis des CNDO/2-Verfahrens
46. MO-LCAO-SCF-Berechungen von Vinylverbindungen nach dem CNDO/2-Verfahren. Quantenchemische Interpretation der Spektralparameter und des Copolymerisationsverhaltens
47. Effect of lone-pair orientation on nuclear spin couplings
48. Proton Magnetic Resonance Spectra, Conformational Preferences, and Approximate Molecular Orbital Calculations for thesynandanti2-Furanaldoximes
49. An Investigation of Substituent Effects on Coupling Constants to Vinyl Protons in Styrene Derivatives
50. Finite perturbation approach to nuclear spin couplings in three-membered ring systems
51. Preparation, Mass and NMR Spectra of Some Isotopic Thiazoles.
52. Experimental and theoretical N.M.R. studies of the coupling constants in seven isotopic ethyl fluorides
53. Directly Bonded Carbon-Hydrogen Coupling Constants of n-Pentane
54. NMR-Parameter und CNDO/2-Berechnungen von einfachen Cyaninen, Merocyaninen und Oxonolen
55. Constantes de couplage de vinylallènes
56. Signs of the nuclear spin-spin coupling constants in ammonia
57. The Geometrical Dependence of Experimental and Theoretical Nuclear Spin–Spin Coupling Constants in the15NH2Fragment
58. INDO Molecular Orbital Calculations of Nitrogen–Proton Spin–Spin Coupling Constants Over Two and Three Bonds. Effects of Lone-pair Orientation, of Dihedral Angles, and of Protonation
59. Long-range Spin–Spin Coupling Constants from Amino Protons and15N to Ring Protons in Aniline-15N and Some Derivatives. INDO Molecular Orbital Calculations
60. The 1H nuclear magnetic resonance spectrum of the stannyl ion
61. Z Dependence of Coupling Constants between Directly Bonded Nuclei. The Value of J ([sup 73]Ge[Single Bond][sup 13]C)
62. Molecular orbital theory of carbon?fluorine nuclear spin coupling constants: application to fluorinated methanes
63. An indo investigation of magnetic resonance constants of azaaromatic systems
64. Molecular orbital calculations of hydrogen-hydrogen coupling constants in substituted cyclopropanes
65. INDO Molecular Orbital Calculations on the Conformational Dependence of Long-range Spin–Spin Coupling of Methyl Protons in Toluene,p-Fluorotoluene, and the Xylenes
66. Relative signs and conformational dependence of H,H coupling constants in cyclohepta-1,3,5-trienes
67. On the spin-spin coupling between13C and H separated by two bonds
68. 13C-C-H spin-spin coupling constants involving the formyl proton in aldehydes
69. The Proton–Proton and Proton–Carbon-13 Spin–Spin Coupling Constants in 1,3-Dioxole and Bis-1,3-dioxolyl. Conformational Dependence
70. Calculations of1H-19F nuclear spin couplings by the finite perturbation method
71. Valence bond calculations of vicinal proton coupling constants in cyclopropane and ethane
72. Finite perturbation molecular orbital approach to the dihedral angle dependence of vicinal H-H and H-F couplings
73. Valence bond calculations of vicinal proton coupling constants in cyclopropane
74. 1H-NMR-Studien zur Rotationsisomerie im Vinylcyclopropan-System, I Eine modifizierte Karplus-Kurve
75. Long-range Proton–Proton Coupling Constants in the Vinylpyridines. Conformational Preferences of the Vinyl Group and Molecular Orbital Calculations
76. A study of proton-proton coupling constants incis,cis-1,4-dialkyl-1,3-butadienes
77. Zur Berechnung von vicinalen H,H-Kopplungs-konstanten bei Merocyaninen, Cyaninen und Oxonolen
78. A detailed evaluation of the dependence of3J(HH) on bond angle in alkenes and cycloalkenes
79. Proton spin coupling constants in cycloalkenes
80. The proton magnetic resonance of heterocyclic diketones
81. A theoretical study of nuclear spin coupling constants and hyperfine coupling constants of se-heterocyclics
82. The19F and1H Nuclear Magnetic Resonance Spectra of 2-Thienylcarbonyl Fluoride and 2-Thiazolylcarbonyl Fluoride
83. An INDO investigation of the stereochemistry and N.M.R. parameters of the pyridinaldehydes
84. INDO MO Calculations of the Conformational Dependence of the vicinal13C,H Spin–Spin Coupling Constant in Propane
85. INDO Molecular Orbital Calculations of Nuclear Spin–Spin Coupling Constants Over Three Bonds Between13C and1H in Some Simple Molecules
86. Stereochemical dependence of thevicinalproton-fluorine coupling constants
87. Fluorine nuclear coupling constants in fluorobenzenes: the influence of the orbital term on J meta FF
88. Experimental and theoretical studies of vicinal carbon-13-carbon coupling constants
89. Proton Spin Coupling by Pi Electrons
90. Analysis of the A3(X3)3nuclear spin system and π-electron coupled hyperfine splitting constants in aromatic hydrocarbons
91. Nuclear magnetic resonance studies of 1,3-butadienes
92. Proton-proton coupling by pi electrons
93. Proton Spin Coupling by Pi Electrons: Correction and Comments
94. Applications of the group function method
95. On the calculation of proton-proton coupling by π-electrons
96. SCF MO CI Studies of Contact Nuclear Spin–Spin Coupling. I Pi-Electron Coupling between Protons
97. Zur Berechnung des π-Beitrages zu den H,H-Kopplungskonstanten von Vinylverbindungen
98. Long range spin-spin interactions in high resolution nuclear magnetic resonance and the concept of hyperconjugation
99. INDO- und CNDO-MO-Berechnungen von weitreichenden H, H-Kopplungen im Vinylcyclopropan
100. An Investigation into σ and π Contributions to Long Range1H–1H Coupling Constants in Conjugated Dienes and Diynes Using CNDO and INDO Molecular Orbital Calculations
101. Proton Magnetic Resonance Spectrum of 1-Penten-3-yne. INDO and CNDO/2 Molecular Orbital Calculations on Long-Range Spin–Spin Coupling Constants in Enynes
102. Proton Magnetic Resonance Studies of Rotational Isomerism in Halotoluenes. X. Estimates of Conformational Preferences and Rotational Barriers in Benzal Fluoride and Some Dichloro Derivatives
103. Stereospecific Spin–Spin Coupling between Hydroxyl Protons and19F Nuclei ino-,m- andp-Fluorophenol Derivatives. "Through-space" Interactions via the Hydrogen Bond
104. Nuclear Magnetic Resonance Spectra, Conformations, Spin Coupling Mechanisms, and INDO Molecular Orbital Calculations for the Monofluorobenzaldehydes and some Derivatives
105. Proton Magnetic Resonance Study of Conformational Equilibria of the Pyridinealdehydes in Solution. Comparison with Other Methods
106. An Investigation of σ and π Contributions to Long-range1H–1H Coupling Constants in Planar Aromatic Derivatives Using CNDO and INDO Molecular Orbital Calculations
107. Experimental and Theoretical Estimates of Sigma and Pi Electron Contributions to Long-range Spin–Spin Coupling Constants in Coumarin and its Methyl Derivatives
108. An Investigation of Long-range Proton–Proton Coupling Constants in Phenylacetylene Derivatives
109. Methyl–Methyl Proton Spin–Spin Coupling Constants in Some Six-membered Ring Compounds. A Test for Delocalization in Borazine
110. The determination of conformational effects in some fluorobenzenes by a combined mo/coupling constant treatment
111. Theoretical Studies of Solvent Effects on Nuclear Spin–Spin Coupling Constants. I. The Reaction Field Model
112. Theoretical Studies of Solvent Effects on Nuclear Spin—Spin Coupling Constants. II A Cubic Closest Packed Cluster Model
113. Theoretical studies of solvent effects on nuclear spin-spin coupling constants
114. Zur störungstheoretischen Beschreibung von lösungsmittelinduzierten Veränderungen vicinaler H-H-Spin-Spin-Kopplungskonstanten bei vinylogen N,N-Dimethyl-formamiden (Merocyanine)
115. Anisotropy of the Indirect Nuclear Spin-Spin Coupling Constants. III. Problems in the Structure Determination of the Molecule Dissolved in a Nematic Solvent
116. Theoretical and experimental determination of the indirect nuclear magnetic fluorine?fluorine coupling anisotropy in trans-difluoroethene
117. The conformational dependence of vicinal15N-C-C-H coupling constants in peptides