Calculation of nuclear spin-spin coupling constants with ab initio molecular orbital wave functions

1993 ◽  
Vol 97 (45) ◽  
pp. 11657-11665 ◽  
Author(s):  
Arthur S. Edison ◽  
John L. Markley ◽  
Frank Weinhold
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Nuclear Spin ◽  
Wave Functions ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling

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

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

Ab initio calculations of through-space nuclear spin?spin coupling constants with theIPPP method

1986 ◽  
Vol 30 (S20) ◽  
pp. 603-612 ◽  
Author(s):  
Gustavo E. Scuseria ◽  
Rub�n H. Contreras
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Nuclear Spin ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling

Ab initio MO studies of nuclear spin-spin coupling constants in CH4, SiH4, AlH 4 ? and GeH4 systems

1994 ◽  
Vol 89 (4) ◽  
pp. 261-272 ◽  
Author(s):  
Anil C. Nair ◽  
P. Chandra
Keyword(s):  
Ab Initio ◽  
Nuclear Spin ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Spin Coupling Constants ◽  
Ab Initio Mo ◽  
Spin Spin Coupling

scholarly journals The para substituent dependence of the internal rotational barrier in benzenethiol

1977 ◽  
Vol 55 (3) ◽  
pp. 552-556 ◽  
Author(s):  
Ted Schaefer ◽  
William J. E. Parr
Keyword(s):  
Ab Initio ◽  
Internal Rotation ◽  
Molecular Orbital ◽  
Rotational Barrier ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Molecular Orbital Calculations ◽  
Fluorine Nucleus ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling

On the basis of the observed spin–spin coupling constants between the sulfhydryl and ring protons and a hindered rotor treatment of the twofold barrier to internal rotation in a series of para substituted benzenethiol derivatives, it is argued that V2 is essentially zero in p-amino-benzenethiol and is 2.5 ± 0.2 kcal/mol in p-nitrobenzenethiol; having intermediate values for the methoxy, fluoro, methyl, and bromo derivatives in solution. The results are based on an assumed relationship between the four-bond and the fictitious six-bond couplings to the sulfhydryl proton. The conclusions are consistent with the observed magnitudes of the couplings over six and seven bonds, respectively, between the sulfhydryl proton and the fluorine nucleus and the methyl protons in the appropriate derivatives; as well as with the coupling between the sulfhydryl and methyl protons in 4-bromo-3-methylbenzenethiol. The experimental barriers are compared with ab initio molecular orbital calculations of their substituent dependence.

A Study of the Bonding and Geometry in Phosphacumulene Ylides

1980 ◽  
Vol 35 (3) ◽  
pp. 343-351 ◽  
Author(s):  
Thomas A. Albright ◽  
Peter Hofmann ◽  
Angelo R. Rossi
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Nuclear Spin ◽  
Bond Angle ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Dominant Factor ◽  
Molecular Orbital Calculations ◽  
Highest Occupied Molecular Orbital ◽  
Spin Coupling Constants

A series of ab initio molecular orbital calculations have been carried out on phosphacumulene ylides of the type H3P = C = C = X where X = S, O, CNH, and (OH)2. The variation in the P-C-C bond angle was examined and compared to the experimentally determined structures of analogs. The dominant factor in setting the P-C-C angle was found to be the relative π-acceptor capability of the C = X fragment in the plane of the bending motion. Quantitative PMO-arguments were constructed for the X = S, O and (OH)2 cases along this line. It is also shown, that P-C σ* character mixes into the highest occupied molecular orbital. The magnitude of this effect is dictated by the amount of bending and this strongly influences the 1JP-C nuclear spin coupling constants. Finally, the bending in H3P = C = PH3 was also investigated in a similar manner.

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