An ab initio study of relationships between bond lengths and the harmonic and anharmonic cross-coupling constants involving the double bonds in hetero-atom substituted conjugated dienes

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 ◽

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 ◽

Ab initio study of molecular structure and hyperfine coupling constants of 1,3,5-cycloheptatriene radical cation

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(97)00270-4 ◽

1998 ◽

Vol 428 (1-3) ◽

pp. 143-148 ◽

Cited By ~ 2

Author(s):

Yuichi Inadomi ◽

Kenji Morihashi ◽

Osamu Kikuchi

Keyword(s):

Molecular Structure ◽

Ab Initio ◽

Radical Cation ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Ab Initio Study ◽

Hyperfine Coupling Constants

ChemInform Abstract: AB INITIO STUDY OF THE VIBRATIONAL DEPENDENCE OF HYPERFINE COUPLING CONSTANTS IN THE METHYL, SILYL, AND FORMALDEHYDE ANION RADICALS

Chemischer Informationsdienst ◽

10.1002/chin.198040061 ◽

1980 ◽

Vol 11 (40) ◽

Author(s):

Y. ELLINGER ◽

F. PAUZAT ◽

V. BARONE ◽

J. DOUADY ◽

R. SUBRA

Keyword(s):

Ab Initio ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Ab Initio Study ◽

Hyperfine Coupling Constants ◽

Methyl Silyl ◽

Anion Radicals

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 ◽

Ab Initio Study of 2H Nuclear Quadrupole Coupling Constants in Deuterated Crystalline Oxalic Acid Dehydrated Polymorphs

Molecular Crystals and Liquid Crystals ◽

10.1080/15421406.2013.768500 ◽

2013 ◽

Vol 575 (1) ◽

pp. 188-201 ◽

Cited By ~ 1

Author(s):

Cuauhtémoc Samaniego ◽

J. G. Rodríguez-Zavala ◽

F. J. Tenorio ◽

R. Flores-Moreno

Keyword(s):

Oxalic Acid ◽

Ab Initio ◽

Coupling Constants ◽

Ab Initio Study ◽

Quadrupole Coupling ◽

Nuclear Quadrupole

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

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 ◽

Nuclear degrees of freedom in calculated isotropic hyperfine coupling constants of the ethyl radical: a Feynman path integral – ab initio study

Isotropic Hyperfine Coupling Constants

10.1016/j.cplett.2004.03.097 ◽

2004 ◽

Vol 389 (4-6) ◽

pp. 367-372 ◽

Cited By ~ 5

Author(s):

Joachim Schulte ◽

Michael C. Böhm ◽

Telesforo López-Ciudad ◽

Rafael Ramı́rez

Keyword(s):

Ab Initio ◽

Path Integral ◽

Degrees Of Freedom ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Feynman Path Integral ◽

Ab Initio Study ◽

Feynman Path ◽

Isotropic Hyperfine Coupling ◽

Ab initio study of the isoelectronic series N3−, N2O and N2F+: Predicting the bond lengths in N2F+

10.1016/0009-2614(87)87253-6 ◽

1987 ◽

Vol 142 (1-2) ◽

pp. 76-78 ◽

Cited By ~ 4

Author(s):

Nancy J.S. Peters

Keyword(s):

Ab Initio ◽

Ab Initio Study ◽

Bond Lengths ◽

Isoelectronic Series

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

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 ◽