Ab Initio Study of Ternary Complexes A···NCH···C with A,C = HCN, HF, HCl, ClF, and LiH: Energetics and Spin−Spin Coupling Constants across Intermolecular Bonds

The Journal of Physical Chemistry A ◽

10.1021/jp105220w ◽

2010 ◽

Vol 114 (32) ◽

pp. 8463-8473 ◽

Author(s):

Janet E. Del Bene ◽

Ibon Alkorta ◽

José Elguero

Keyword(s):

Ab Initio ◽

Ternary Complexes ◽

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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An ab initio study of cooperative effects in ternary complexes X:CNH:Z with X, Z=CNH, FH, ClH, FCl, and HLi: structures, binding energies, and spin–spin coupling constants across intermolecular bonds

Physical Chemistry Chemical Physics ◽

10.1039/c1cp20480g ◽

2011 ◽

Vol 13 (31) ◽

pp. 13951 ◽

Author(s):

Janet E. Del Bene ◽

Ibon Alkorta ◽

José Elguero

Keyword(s):

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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Ab Initio Study of Nonadditivity Effects: Spin−Spin Coupling Constants for Tetrafluoroethene in Ternary π Complexes

The Journal of Physical Chemistry A ◽

10.1021/jp1003159 ◽

2010 ◽

Vol 114 (10) ◽

pp. 3713-3717 ◽

Author(s):

Janet E. Del Bene ◽

Ibon Alkorta ◽

José Elguero

Keyword(s):

Ab Initio ◽

Coupling Constants ◽

Spin Coupling ◽

Ab Initio Study ◽

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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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 ◽

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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Ab initio study of the shielding and spin–spin coupling constants in ClF3, PF3 and PF5

Chemical Physics Letters ◽

10.1016/j.cplett.2003.12.070 ◽

2004 ◽

Vol 385 (1-2) ◽

pp. 122-126 ◽

Author(s):

Michał Jaszuński

Keyword(s):

Ab Initio ◽

Coupling Constants ◽

Spin Coupling ◽

Ab Initio Study ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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Ab Initio Study of the Influence of Trimer Formation on One- and Two-Bond Spin−Spin Coupling Constants Across an X−H−Y Hydrogen Bond: AH:XH:YH3Complexes for A, X =19F,35Cl and Y =15N,31P

The Journal of Physical Chemistry A ◽

10.1021/jp0406666 ◽

2005 ◽

Vol 109 (10) ◽

pp. 2350-2355 ◽

Author(s):

Janet E. Del Bene ◽

José Elguero ◽

Ibon Alkorta ◽

Otilia Mó ◽

Manuel Yáñez

Keyword(s):

Hydrogen Bond ◽

Ab Initio ◽

Coupling Constants ◽

Spin Coupling ◽

Ab Initio Study ◽

Spin Coupling Constants ◽

Trimer Formation ◽

Spin Spin Coupling

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An ab initio study of NMR chemical shifts and spin-spin coupling constants of bicyclobutane

Theoretical Chemistry Accounts ◽

10.1007/s00214-002-0378-2 ◽

2002 ◽

Vol 108 (4) ◽

pp. 240-245 ◽

Author(s):

Michal Jaszuński ◽

Grigory Dolgonos ◽

Helena Dodziuk

Keyword(s):

Ab Initio ◽

Chemical Shifts ◽

Coupling Constants ◽

Spin Coupling ◽

Ab Initio Study ◽

Nmr Chemical Shifts ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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Ab initio study of the J(CC) indirect nuclear spin-spin coupling constants in cyclobutane and related systems

Chemical Physics ◽

10.1016/0301-0104(87)80192-1 ◽

1987 ◽

Vol 117 (3) ◽

pp. 415-420 ◽

Author(s):

V. Galasso

Keyword(s):

Ab Initio ◽

Nuclear Spin ◽

Coupling Constants ◽

Spin Coupling ◽

Ab Initio Study ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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An ab initio study of the nuclear spin-spin coupling constants in the second-row hydrides

Chemical Physics Letters ◽

10.1016/0009-2614(80)80729-9 ◽

1980 ◽

Vol 73 (3) ◽

pp. 612-615 ◽

Author(s):

M.F. Guest ◽

R.E. Overall

Keyword(s):

Ab Initio ◽

Nuclear Spin ◽

Coupling Constants ◽

Spin Coupling ◽

Ab Initio Study ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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