Ab Initio MO Calculations of NMR Spin-Spin Coupling Constants in Methyllithium, tert-Butyllithium, and Methyllithium Oligomers

NMR shielding and spin–spin coupling constants of cis and trans isomers of FNNF have been determined to near-quantitative accuracy from ab initio calculations.

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Ab Initio Study of Complexes with Two Cations as N−H Donors to F-: Structures and Spin−Spin Coupling Constants across N−H−F Hydrogen Bonds

The Journal of Physical Chemistry A ◽

10.1021/jp0547515 ◽

2005 ◽

Vol 109 (47) ◽

pp. 10753-10758 ◽

Cited By ~ 3

Author(s):

Janet E. Del Bene ◽

José Elguero

Keyword(s):

Hydrogen Bonds ◽

Ab Initio ◽

Coupling Constants ◽

Spin Coupling ◽

Ab Initio Study ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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Ab Initio EOM-CCSD Investigation of One-Bond C−C, N−C, and N−N Spin−Spin Coupling Constants in Fluoroazines

The Journal of Physical Chemistry A ◽

10.1021/jp100649k ◽

2010 ◽

Vol 114 (15) ◽

pp. 5205-5210 ◽

Cited By ~ 4

Author(s):

Janet E. Del Bene ◽

Ibon Alkorta ◽

José Elguero

Keyword(s):

Ab Initio ◽

Coupling Constants ◽

Spin Coupling ◽

Spin Coupling Constants ◽

C And N ◽

Spin Spin Coupling

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NMR spectra, MO calculations of spin-spin coupling constants and conformational analysis of substituted 1,3-dioxolanes

Organic Magnetic Resonance ◽

10.1002/mrc.1270130105 ◽

1980 ◽

Vol 13 (1) ◽

pp. 17-25 ◽

Cited By ~ 4

Author(s):

Rois Benassi ◽

Luisa Schenetti ◽

Ferdinando Taddei ◽

Luigi Villa ◽

Vincenzo Ferri

Keyword(s):

Conformational Analysis ◽

Nmr Spectra ◽

Coupling Constants ◽

Spin Coupling ◽

Mo Calculations ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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Correlated ab initio calculations of one-bond 31 P77 Se and 31 P125 Te spin-spin coupling constants in a series of PSe and PTe systems accounting for relativistic effects (part 2)

Magnetic Resonance in Chemistry ◽

10.1002/mrc.5058 ◽

2020 ◽

Author(s):

Irina L. Rusakova ◽

Yuriy Yu Rusakov

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Relativistic Effects ◽

Coupling Constants ◽

Spin Coupling ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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Ab Initio Study of Ternary Complexes X:(HCNH)+:Z with X, Z = NCH, CNH, FH, ClH, and FCl: Diminutive Cooperative Effects on Structures, Binding Energies, and Spin–Spin Coupling Constants Across Hydrogen Bonds

The Journal of Physical Chemistry A ◽

10.1021/jp203576j ◽

2011 ◽

Vol 115 (45) ◽

pp. 12677-12687 ◽

Cited By ~ 14

Author(s):

Janet E. Del Bene ◽

Ibon Alkorta ◽

José Elguero

Keyword(s):

Hydrogen Bonds ◽

Ab Initio ◽

Ternary Complexes ◽

Binding Energies ◽

Coupling Constants ◽

Spin Coupling ◽

Ab Initio Study ◽

Cooperative Effects ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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The orbital diamagnetic contribution to nuclear spin—spin coupling constants in the first- and second-row hydrides: An AB initio study

Chemical Physics Letters ◽

10.1016/0009-2614(83)87156-5 ◽

1983 ◽

Vol 98 (3) ◽

pp. 229-232 ◽

Cited By ~ 24

Author(s):

Richard E. Overill ◽

Martyn F. Guest

Keyword(s):

Ab Initio ◽

Nuclear Spin ◽

Coupling Constants ◽

Spin Coupling ◽

Ab Initio Study ◽

Diamagnetic Contribution ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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The Molecular Structure of Allenes and Ketenes, XIII Correlations of Carbon-Proton Spin-Spin Coupling Constants in Allenes with ab initio STO-3G Overlap Populations

Zeitschrift für Naturforschung B ◽

10.1515/znb-1979-0128 ◽

1979 ◽

Vol 34 (1) ◽

pp. 118-120 ◽

Cited By ~ 7

Author(s):

Wolfgang Runge

Keyword(s):

Molecular Structure ◽

Ab Initio ◽

Substituent Effects ◽

Proton Spin ◽

Coupling Constants ◽

Spin Coupling ◽

Proton Coupling ◽

Spin Coupling Constants ◽

Spin Spin Coupling ◽

Cl Atoms

Abstract It is shown that substituent effects on one-bond and long-range carbon-proton coupling constants in monosubstituted allenes parallel quantitatively ab initio STO-3G carbon 2s-hydrogen 1 s overlap populations, irrespectively of whether the substituents are bonded to the allenic skeleton via first-row (C, O) or second-row (Si, S, Cl) atoms.

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