Predicting and Understanding the Signs of One- and Two-Bond Spin-Spin Coupling Constants across X-H-Y Hydrogen Bonds

Computational Chemistry: Reviews of Current Trends ◽

10.1142/9789812773876_0005 ◽

2006 ◽

pp. 229-264 ◽

Author(s):

Janet E. Del Bene ◽

José Elguero

Keyword(s):

Hydrogen Bonds ◽

Coupling Constants ◽

Spin Coupling ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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Transmission of the spin-spin coupling constants through hydrogen bonds in ammonia clusters

The European Physical Journal B ◽

10.1140/epjb/e2018-90118-5 ◽

2018 ◽

Vol 91 (6) ◽

Author(s):

Jesús San Fabián ◽

Salama Omar ◽

José M. García de la Vega

Keyword(s):

Hydrogen Bonds ◽

Coupling Constants ◽

Spin Coupling ◽

Spin Coupling Constants ◽

Spin Spin Coupling ◽

Ammonia Clusters

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Characterizing Hydrogen Bonding and Proton Transfer in 2:1 FH:NH3and FH:Collidine Complexes through One- and Two-Bond Spin−Spin Coupling Constants across Hydrogen Bonds

The Journal of Physical Chemistry A ◽

10.1021/jp055440x ◽

2005 ◽

Vol 109 (47) ◽

pp. 10759-10769 ◽

Author(s):

Janet E. Del Bene ◽

José Elguero

Keyword(s):

Hydrogen Bonding ◽

Hydrogen Bonds ◽

Proton Transfer ◽

Coupling Constants ◽

Spin Coupling ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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F–H···N hydrogen bonds: Influence of substituent and hybridization of nitrogen on H-bond properties and two-bond 19F–15N spin–spin coupling constants (2hJF–N)

Chemical Physics Letters ◽

10.1016/j.cplett.2010.03.051 ◽

2010 ◽

Vol 491 (1-3) ◽

pp. 11-16 ◽

Author(s):

Ali Ebrahimi ◽

Mostafa Habibi-Khorassani ◽

Masoome Doosti

Keyword(s):

Hydrogen Bonds ◽

Coupling Constants ◽

Spin Coupling ◽

Bond Properties ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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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 ◽

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 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 ◽

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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Predicted signs of reduced two-bond spin–spin coupling constants(2hKX–Y) across X—H—Y hydrogen bonds

Magnetic Resonance in Chemistry ◽

10.1002/mrc.1386 ◽

2004 ◽

Vol 42 (5) ◽

pp. 421-423 ◽

Author(s):

Janet E. Del Bene ◽

José Elguero

Keyword(s):

Hydrogen Bonds ◽

Coupling Constants ◽

Spin Coupling ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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Characterizing Two-Bond NMR 13C15N, 15N15N, and 19F15N Spin-Spin Coupling Constants across Hydrogen Bonds Using Ab Initio EOM-CCSD Calculations

Calculation of NMR and EPR Parameters ◽

10.1002/3527601678.ch22 ◽

2004 ◽

pp. 353-370 ◽

Author(s):

Janet E. Del Bene

Keyword(s):

Hydrogen Bonds ◽

Ab Initio ◽

Coupling Constants ◽

Spin Coupling ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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Characterizing Hydrogen Bonding in Uracil–Nitrosamine Complexes through One- and Two-Bond Spin–Spin Coupling Constants across Hydrogen Bonds

Bulletin of the Chemical Society of Japan ◽

10.1246/bcsj.20100350 ◽

2011 ◽

Vol 84 (7) ◽

pp. 754-763 ◽

Author(s):

Hossein Roohi ◽

Elham Anjomshoa

Keyword(s):

Hydrogen Bonding ◽

Hydrogen Bonds ◽

Coupling Constants ◽

Spin Coupling ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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NMR Spin−Spin Coupling Constants for Hydrogen Bonds of [F(HF)n]-,n= 1−4, Clusters

Journal of the American Chemical Society ◽

10.1021/ja993275r ◽

2000 ◽

Vol 122 (6) ◽

pp. 1231-1232 ◽

Author(s):

S. Ajith Perera ◽

Rodney J. Bartlett

Keyword(s):

Hydrogen Bonds ◽

Coupling Constants ◽

Spin Coupling ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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To What Extent Do External Fields and Vibrational and Isotopic Effects Influence NMR Coupling Constants Across Hydrogen Bonds? Two-Bond Cl−N Spin−Spin Coupling Constants (2hJCl-N) in Model ClH:NH3Complexes

The Journal of Physical Chemistry A ◽

10.1021/jp020348b ◽

2002 ◽

Vol 106 (21) ◽

pp. 5385-5392 ◽

Author(s):

Janet E. Del Bene ◽

Meredith J. T. Jordan

Keyword(s):

Hydrogen Bonds ◽

Coupling Constants ◽

Spin Coupling ◽

External Fields ◽

Spin Coupling Constants ◽

Spin Spin Coupling ◽

Isotopic Effects

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