NMR spin-spin couplings involving nuclei in the neighborhood of a carbonyl group.3JCH couplings in α-substituted acetamides (original) (raw)
Stereochemical behavior of 1JCH and 2JCH NMR coupling constants in α-substituted acetamides
Francisco Santos
Journal of Molecular Structure, 2008
View PDFchevron_right
Stereochemical dependence of NMR geminal spin-spin coupling constants
Patricio F Provasi
Magnetic Resonance in Chemistry, 2009
View PDFchevron_right
Nuclear magnetic resonance spin–spin coupling constants from density functional theory: Problems and results
Dennis Salahub
The Journal of Chemical Physics, 1996
View PDFchevron_right
The Effect of Substituents on Indirect Nuclear Spin-Spin Coupling Constants: Methan- and Ethanimine, Methanal and Ethanaloxime
Patricio F Provasi
International Journal of Molecular Sciences, 2003
View PDFchevron_right
On the use of partly resolved structure for the analysis of NMR spectra. Application to the determination of the signs of the hydroxyl proton-ring proton nuclear spin coupling constants in substituted phenols
Sture Forsen
Journal of Molecular Spectroscopy, 1966
View PDFchevron_right
A theoretical study of medium effects on the transmission mechanisms of the fermi contact term of spin-spin coupling constants in the acetamide molecule
Claudia Giribet
International Journal of Quantum Chemistry, 1984
View PDFchevron_right
The quantum chemical calculation of NMR two-bond spin–spin coupling constants in the N−··· H–OH→ N–H··· OH− switching
Behnaz Moghadam
Structural Chemistry, 2012
View PDFchevron_right
Approximate self-consistent molecular orbital theory of nuclear spin coupling. IV. Vicinal proton-proton coupling constants in substituted ethanes and ethylenes and related compounds
Neil Ostlund
J Am Chem Soc, 1970
View PDFchevron_right
Solvent Effects on Nuclear Magnetic Resonance 2J(C,Hf) and 1J(C,Hf) Spin–Spin Coupling Constants in Acetaldehyde
Esteban Peralta
International Journal of Molecular Sciences, 2003
View PDFchevron_right
Finite perturbation theory-density functional theory calculation of the spin-dipolar contribution to NMR spin-spin coupling constants
Juan Peralta
Molecular Physics, 2001
View PDFchevron_right
Finite perturbation MCSCF and CI calculations of nuclear spin-spin coupling constants for some molecules with multiple bonds
Jozef Kowalewski
Chemical Physics, 1983
View PDFchevron_right
The effect of lone pairs and electronegativity on the indirect nuclear spin-spin coupling constants in CH2X (X=CH2, NH, O, S): Ab initio calculations using optimized contracted basis sets
Patricio F Provasi
Chemical Physics, 2001
View PDFchevron_right
New Methylene Specific Experiments for the Measurement of Scalar Spin–Spin Coupling Constants between Protons Attached to13C
T. Carlomagno
Journal of Magnetic Resonance, 1998
View PDFchevron_right
The quantum-chemical calculation of NMR indirect spin–spin coupling constants
Trygve Helgaker
2008
View PDFchevron_right
The additivity of NMR carbon-carbon spin-spin coupling constants
richard kattner
Organic Magnetic Resonance, 1979
View PDFchevron_right
Influence of Density Functionals and Basis Sets on One-Bond Carbon−Carbon NMR Spin−Spin Coupling Constants
Carlos Pérez, Rachel Crespo-otero
Journal of Chemical Theory and Computation, 2008
View PDFchevron_right
The relationship between partial bond fixation induced by through-bond and/or through-space perturbations in nonplanar benzene derivatives and proton spin-spin coupling constants
Charles Tansey
The Journal of Physical Chemistry, 1992
View PDFchevron_right
Computed Spin−Spin Coupling Constants (1JX-Y) in Molecules HmX−YHn for X and Y = 13C, 15N, and 31P: Comparisons with Experiment and Insights into the Signs of 1JX-Y
José Elguero
The Journal of Physical Chemistry A, 2004
View PDFchevron_right
NaturalJ coupling (NJC) analysis of the electron lone pair effect on NMR couplings: Part 1. The lone pair orientation effect of an ?-nitrogen atom on1J(C,C) couplings
Ruben Contreras
Magnetic Resonance in Chemistry, 2001
View PDFchevron_right
Hyperconjugation: The Electronic Mechanism That May Underlie the Karplus Curve of Vicinal NMR Indirect Spin Couplings
Patricio F Provasi
Journal of Physical Chemistry A, 2004
View PDFchevron_right
Computational NMR coupling constants: Shifting and scaling factors for evaluating 1 J CH
Rachel Crespo-otero
Magnetic Resonance in Chemistry, 2013
View PDFchevron_right
Benchmarking NMR indirect nuclear spin-spin coupling constants: SOPPA, SOPPA(CC2), and SOPPA(CCSD) versus CCSD
Stephan P. A. Sauer
The Journal of chemical physics, 2010
View PDFchevron_right
1H and13C NMR chemical shifts and spin-spin coupling constants intrans- andcis-decalins
Helena Dodziuk
Magnetic Resonance in Chemistry, 2005
View PDFchevron_right
Exploring the structure of a DNA hairpin with the help of NMR spin-spin coupling constants: An experimental and quantum chemical investigation
Vladimír Sychrovský
Journal of Physical Chemistry B, 2002
View PDFchevron_right
Simulation of 2D 1 H homo- and 1 H– 13 C heteronuclear NMR spectra of organic molecules by DFT calculations of spin–spin coupling constants and 1 H and 13 C-chemical shifts
carla Bassarello
Tetrahedron, 2003
View PDFchevron_right
The effect of lone pairs and electronegativity on the indirect nuclear spin–spin coupling constants in CH[sub 2]X (X=CH[sub 2], NH, O, S): Ab initio calculations using optimized contracted basis sets
Patricio F. Provasi
The Journal of Chemical Physics, 2001
View PDFchevron_right
The use of locally dense basis sets in the calculation of indirect nuclear spin-spin coupling constants: The vicinal coupling constants in H3C-CH2X (X=H, F, Cl, Br, I
Patricio F Provasi
Chemical Physics, 2000
View PDFchevron_right
Quantum Mechanical Calculations of NMR J Coupling Values in the Determination of Relative Configuration in Organic Compounds
carla Bassarello
Organic Letters, 2004
View PDFchevron_right
Analyzing and Interpreting NMR Spin-Spin Coupling Constants Using Molecular Orbital Calculations
Boris Guennic
Journal of Chemical Education, 2007
View PDFchevron_right
Approximate self-consistent molecular orbital theory of nuclear spin coupling. V. Proton-proton coupling constants in substituted benzenes
John Pople
Journal of the American Chemical Society, 1970
View PDFchevron_right
The Calculation of Indirect Nuclear SpinSpin Coupling Constants in Large Molecules
Trygve Helgaker
… A European Journal, 2004
View PDFchevron_right