Systematic ab Initio Study of15N−15N and15N−1H Spin−Spin Coupling Constants Across N−H+−N Hydrogen Bonds:  Predicting N−N and N−H Coupling Constants and Relating Them to Hydrogen Bond Type

Janet E. Del Bene; José Elguero

doi:10.1021/jp0613642

Systematic ab Initio Study of15N−15N and15N−1H Spin−Spin Coupling Constants Across N−H+−N Hydrogen Bonds: Predicting N−N and N−H Coupling Constants and Relating Them to Hydrogen Bond Type

The Journal of Physical Chemistry A ◽

10.1021/jp0613642 ◽

2006 ◽

Vol 110 (23) ◽

pp. 7496-7502 ◽

Cited By ~ 25

Author(s):

Janet E. Del Bene ◽

José Elguero

Keyword(s):

Hydrogen Bond ◽

Hydrogen Bonds ◽

Ab Initio ◽

Coupling Constants ◽

Spin Coupling ◽

Ab Initio Study ◽

Bond Type ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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

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

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 ◽

Cited By ~ 7

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

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 ◽

Cited By ~ 4

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

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

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 ◽

Cited By ~ 19

Author(s):

Michał Jaszuński

Keyword(s):

Ab Initio ◽

Coupling Constants ◽

Spin Coupling ◽

Ab Initio Study ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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 ◽

Cited By ~ 8

Author(s):

Janet E. Del Bene

Keyword(s):

Hydrogen Bonds ◽

Ab Initio ◽

Coupling Constants ◽

Spin Coupling ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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 ◽

Cited By ~ 13

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

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 ◽

Cited By ~ 15

Author(s):

V. Galasso

Keyword(s):

Ab Initio ◽

Nuclear Spin ◽

Coupling Constants ◽

Spin Coupling ◽

Ab Initio Study ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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 ◽

Cited By ~ 36

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