The effect of lone pairs and electronegativity on the indirect nuclear spin–spin coupling constants in CH2X (X=CH2, NH, O, S):Ab initiocalculations using optimized contracted basis sets

Patricio F. Provasi; Gustavo A. Aucar; Stephan P. A. Sauer

doi:10.1063/1.1379331

The effect of lone pairs and electronegativity on the indirect nuclear spin–spin coupling constants in CH2X (X=CH2, NH, O, S):Ab initiocalculations using optimized contracted basis sets

The Journal of Chemical Physics ◽

10.1063/1.1379331 ◽

2001 ◽

Vol 115 (3) ◽

pp. 1324-1334 ◽

Cited By ~ 207

Author(s):

Patricio F. Provasi ◽

Gustavo A. Aucar ◽

Stephan P. A. Sauer

Keyword(s):

Nuclear Spin ◽

Coupling Constants ◽

Spin Coupling ◽

Basis Sets ◽

Lone Pairs ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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Proximity Effects on Nuclear Spin-Spin Coupling Constants. 1. J(CH) Couplings in the Vicinity of an Atom Bearing Lone Pairs

The Journal of Physical Chemistry ◽

10.1021/j100087a007 ◽

1994 ◽

Vol 98 (36) ◽

pp. 8858-8861 ◽

Cited By ~ 62

Author(s):

C. Vizioli ◽

M. C. Ruiz de Azua ◽

C. G. Giribet ◽

R. H. Contreras ◽

L. Turi ◽

...

Keyword(s):

Nuclear Spin ◽

Proximity Effects ◽

Coupling Constants ◽

Spin Coupling ◽

Lone Pairs ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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On the Usage of Locally Dense Basis Sets in the Calculation of NMR Indirect Nuclear Spin–Spin Coupling Constants: Vicinal Fluorine–Fluorine Couplings

Advances in Quantum Chemistry ◽

10.1016/s0065-3276(05)48012-0 ◽

2005 ◽

pp. 161-183 ◽

Cited By ~ 52

Author(s):

Marina Sanchez ◽

Patricio F. Provasi ◽

Gustavo A. Aucar ◽

Stephan P.A. Sauer

Keyword(s):

Nuclear Spin ◽

Coupling Constants ◽

Spin Coupling ◽

Basis Sets ◽

Spin Coupling Constants ◽

Spin Spin Coupling ◽

Dense Basis

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ChemInform Abstract: Effect of Electron Lone-Pairs on Nuclear Spin-Spin Coupling Constants

ChemInform ◽

10.1002/chin.199001379 ◽

1990 ◽

Vol 21 (1) ◽

Author(s):

V. M. S. GIL ◽

W. VON PHILIPSBORN

Keyword(s):

Nuclear Spin ◽

Coupling Constants ◽

Spin Coupling ◽

Lone Pairs ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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Effect of electron lone-pairs on nuclear spin-spin coupling constants

Magnetic Resonance in Chemistry ◽

10.1002/mrc.1260270502 ◽

1989 ◽

Vol 27 (5) ◽

pp. 409-430 ◽

Cited By ~ 181

Author(s):

Victor M. S. Gil ◽

Wolfgang Von Philipsborn

Keyword(s):

Nuclear Spin ◽

Coupling Constants ◽

Spin Coupling ◽

Lone Pairs ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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On the convergence of the ccJ-pVXZ and pcJ-n basis sets in CCSD calculations of nuclear spin–spin coupling constants: some difficult cases

Theoretical Chemistry Accounts ◽

10.1007/s00214-018-2217-0 ◽

2018 ◽

Vol 137 (3) ◽

Cited By ~ 5

Author(s):

Rasmus Faber ◽

Stephan P. A. Sauer

Keyword(s):

Nuclear Spin ◽

Coupling Constants ◽

Spin Coupling ◽

Basis Sets ◽

Spin Coupling Constants ◽

Spin Spin Coupling ◽

Difficult Cases

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Core–valence Gaussian basis sets of double and triple zeta quality for Li to Ar. Applications in calculations of indirect nuclear spin–spin coupling constants

Chemical Physics Letters ◽

10.1016/j.cplett.2012.07.043 ◽

2012 ◽

Vol 546 ◽

pp. 153-158 ◽

Cited By ~ 1

Author(s):

P.J.P. de Oliveira ◽

M.S. Gomes ◽

J.M. Pires

Keyword(s):

Nuclear Spin ◽

Coupling Constants ◽

Spin Coupling ◽

Basis Sets ◽

Gaussian Basis Sets ◽

Spin Coupling Constants ◽

Triple Zeta ◽

Spin Spin Coupling

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Illumination of the effect of the overlap of lone-pairs on indirect nuclear spin–spin coupling constants

Physical Chemistry Chemical Physics ◽

10.1039/c1cp21422e ◽

2011 ◽

Vol 13 (35) ◽

pp. 16015 ◽

Cited By ~ 12

Author(s):

Olga L. Malkina ◽

Anežka Křístková ◽

Elena Malkin ◽

Stanislav Komorovský ◽

Vladimir G. Malkin

Keyword(s):

Nuclear Spin ◽

Coupling Constants ◽

Spin Coupling ◽

Lone Pairs ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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Efficient J ‐oriented tin basis sets for the correlated calculations of indirect nuclear spin–spin coupling constants

Magnetic Resonance in Chemistry ◽

10.1002/mrc.5132 ◽

2021 ◽

Author(s):

Yuriy Yu Rusakov ◽

Irina L. Rusakova

Keyword(s):

Nuclear Spin ◽

Coupling Constants ◽

Spin Coupling ◽

Basis Sets ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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Complete basis set prediction of methanol isotropic nuclear magnetic shieldings and indirect nuclear spin-spin coupling constants (SSCC) using polarization-consistent and XZP basis sets and B3LYP and BHandH density functionals

Magnetic Resonance in Chemistry ◽

10.1002/mrc.2448 ◽

2009 ◽

Vol 47 (8) ◽

pp. 674-683 ◽

Cited By ~ 24

Author(s):

Teobald Kupka

Keyword(s):

Nuclear Spin ◽

Coupling Constants ◽

Spin Coupling ◽

Basis Set ◽

Basis Sets ◽

Density Functionals ◽

Complete Basis ◽

Complete Basis Set ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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The signs of nuclear spin–spin coupling constants involving selenium: the effect of electron lone pairs

Journal of the Chemical Society Chemical Communications ◽

10.1039/c39730000010 ◽

1973 ◽

pp. 10-11 ◽

Cited By ~ 8

Author(s):

W. McFarlane ◽

D. S. Rycroft

Keyword(s):

Nuclear Spin ◽

Coupling Constants ◽

Spin Coupling ◽

Lone Pairs ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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