A 13C solid-state NMR investigation of the alkynyl carbon chemical shift tensors for 2-butyne-1,4-diol

Solid State Nuclear Magnetic Resonance

Volumn 21, Issue 1-2, 2002, Pages 86-104

  Bernard, Guy M ^a   Wasylishen, Roderick E ^a  

^a UNIVERSITY OF ALBERTA   (Canada)

Author keywords

2 butyne 1,4 diol; 1J(13C,13C); Ab initio calculations; Alkynyl carbon chemical shift tensor; Slow magic angle spinning; Solid state 13C NMR

Indexed keywords

ALCOHOLS; CARBON; CHEMICAL BONDS; COMPUTER SIMULATION; CRYSTALLOGRAPHY; SENSITIVITY ANALYSIS; SPECTRUM ANALYSIS; TENSORS;

CHEMICAL SHIFT TENSORS;

NUCLEAR MAGNETIC RESONANCE;

2 BUTYNE 1,4 DIOL; 2-BUTYNE-1,4-DIOL; BUTANEDIOL; CARBON;

ARTICLE; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY;

BUTYLENE GLYCOLS; CARBON ISOTOPES; MAGNETIC RESONANCE SPECTROSCOPY;

EID: 0036462579     PISSN: 09262040     EISSN: None     Source Type: Journal    
DOI: 10.1006/snmr.2001.0050     Document Type: Article

References (64)

1. NMR parameters of alkynes
2. Carbon-13 nuclear magnetic resonance spectra of olefins and other hydrocarbons
3. Carbon-carbon spin-coupling constants in characteristic CC-bond types
4. Carbon-13 magnetic resonance spectra of 1-substituted 1-hexynes
5. Carbon-13 dipolar spectroscopy of small organic molecules in argon matrices
6. 13C chemical shielding anisotropy in some organic solids
7. 13C magnetic resonance in solids. 3. Linear and pseudolinear molecules
8. 13C chemical shift anisotropy and CH bond length in diacetylene
9. Solution-state NMR measurement of the carbon and proton chemical shift tensors, the C-H bond distance, and the molecular correlation time in phenylacetylene
10. 13C-enriched compounds
11. NMR in rotating solids
12. Magic-angle spinning frequency-dependent NMR spectra arising from a pair of crystallographically equivalent phosphorus nuclei
13. NMR lineshapes arising from a pair of nonequivalent homonuclear spins in magic-angle-spinning experiments
14. Magic-angle spinning nuclear magnetic resonance spectra of second-order two-spin systems in the solid state
15. Spinning sidebands in slow-magic-angle-spinning NMR spectra arising from tightly J-coupled spin pairs
16. 31P MAS NMR spectra
17. 2]-4-Hydroxy-L-threonine
18. Proton-enhanced nuclear induction spectroscopy.A method for high resolution NMR of dilute spins in solids
19. Proton-enhanced NMR of dilute spins in solids
20. 13C chemical shifts in solids
21. Methods for analyzing spectroscopic line shapes.NMR solid powder patterns
22. Conventions for the reporting of nuclear magnetic shielding (or shift) tensors suggested by participants in the NATO ARW on NMR shielding constants
23. Semi-direct algorithms for the MP2 energy and gradient
24. Self-consistent perturbation theory of diamagnetism.I.A gauge-invariant LCAO method for N.M.R. chemical shifts
25. Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations
26. Comparison of NMR shieldings calculated from Hartree-Fock and density functional wave functions using gauge-including atomic orbitals
27. Locally dense basis sets for chemical shift calculations
28. Use of locally dense basis sets for nuclear magnetic resonance shielding calculations
29. 2-Butyne-1,4-diol
30. 13C
31. NMR studies of isolated spin pairs in the solid state
32. 13C dipolar spectra in solids
33. A nitrogen-15 NMR study of cis-azobenzene in the solid state
34. 15N NMR studies of the nitroso group in the nitrosobenzene dimer and p-nitroso-N,N-dimethylaniline
35. 31P indirect spin-spin coupling tensor of a 1:2 mercury-phosphine complex.A phosphorus single-crystal NMR study
36. Dipolar & indirect coupling tensors in solids
37. Theory and simulation of vibrational effects on structural measurements by solid-state nuclear magnetic resonance
38. The dipolar-splitting-ratio method - A convenient approach to the analysis of dipolar-chemical-shift NMR spectra of static powder samples
39. Shielding tensor calculations
40. Theoretical and physical aspects of nuclear shielding
41. The NMR chemical shift: Local geometry effects
42. 2
43. Applications of dipolar NMR spectroscopy in characterizing nitrogen and phosphorus shielding tensors
44. 2
45. 13C NMR studies of solid phosphonium iodides. The interplay of dipolar, shielding, and indirect coupling tensors
46. Rotating solids
47. J-recoupling patterns arising from two chemically equivalent nuclear spins in magic-angle spinning spectra of solids
48. J coupling in chemically equivalent spin pairs as studied by solid-state nuclear magnetic resonance
49. High-resolution nuclear-magnetic-resonance spectra of hydrocarbon groupings. VI. The hydrogen spectra of carbon-13 substituted ethane, ethylene and acetylene
50. 13C shielding tensors in ethane, ethene, and ethyne
51. 13C NMR studies of the carboxyl-methylene carbon spin pair in solid phenylacetic acid and potassium hydrogen bisphenylacetate
52. Solid state NMR: Rotational resonance
53. 77Se nuclear shielding in carbon diselenide
54. Magnetic shielding of nuclei in molecules
55. The chemical shift
56. The calculation of NMR parameters by density-functional theory
57. +, and HC≡CF
58. NMR chemical shifts.3.A comparison of acetylene, allene, and the higher cumulenes
59. SIMPSON: A general simulation program for solid-state NMR spectroscopy