Zero-Point Corrections and Temperature Dependence of HD Spin−Spin Coupling Constants of Heavy Metal Hydride and Dihydrogen Complexes Calculated by Vibrational Averaging

2006 ◽  
Vol 128 (31) ◽  
pp. 10060-10072 ◽  
Author(s):  
Brendan C. Mort ◽  
Jochen Autschbach
Keyword(s):  
Heavy Metal ◽  
Temperature Dependence ◽  
Metal Hydride ◽  
Zero Point ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Dihydrogen Complexes ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling

The conformational behaviour of 2-fluoro and of 2,6-difluoroacetophenone implied by proximate spin–spin coupling constants and MO calculations

1985 ◽  
Vol 63 (8) ◽  
pp. 2256-2260 ◽  
Author(s):  
Ted Schaefer ◽  
Glenn H. Penner ◽  
Timothy A. Wildman ◽  
James Peeling
Keyword(s):  
Temperature Dependence ◽  
Geometry Optimization ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Coupling Constant ◽  
Population Distributions ◽  
Carbon Carbon Bond ◽  
Acetyl Group ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling

The temperature dependence of [Formula: see text], the nuclear spin–spin coupling constant over five formal bonds between the methyl protons and the 19F nucleus in 2-fluoroacetophenone and 2,6-difluoroacetophenone, is modelled on the assumption that 5J is a proximate coupling and that the STO 3G MO potential functions describe the population distributions of the rotamers defined by rotation about the exocyclic sp2–sp2 carbon–carbon bond. It is assumed that 5J has a cos4 θ dependence between 0 and 90°, where θ is the angle by which the acetyl group twists out of the plane of the benzene plane. The potential function is obtained from extensive geometry optimization procedures for a range of θ values. At 305 K, nonplanar conformations are substantially populated in 2-fluoroacetophenone, according to this model, which is also consistent with the idea that the 2,6-difluoro derivative has a markedly nonplanar ground state. The model reproduces the large 5J in the monofluoro relative to the difluoro compound, as well as the much larger temperature dependence in the former.

The vibrational and temperature dependence of the indirect nuclear spin–spin coupling constants of the oxonium (H3O+) and hydroxyl (OH−) ions

1998 ◽  
Vol 238 (3) ◽  
pp. 385-399 ◽  
Author(s):  
Stephan P.A. Sauer ◽  
Christa Kyhn Møller ◽  
Henrik Koch ◽  
Ivana Paidarová ◽  
Vladimı́r Špirko
Keyword(s):  
Temperature Dependence ◽  
Nuclear Spin ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling

Vibrational and thermal averaging of the indirect nuclear spin-spin coupling constants of CH4, SiH4, GeH4 and SnH4

1997 ◽  
Vol 91 (5) ◽  
pp. 897-907 ◽  
Author(s):  
SHEELA KIRPEKAR ◽  
THOMAS ENEVOLDSEN ◽  
JENS ODDERSHEDE ◽  
WILLIAM RAYNES
Keyword(s):  
Nuclear Spin ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling
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