INDO MO Calculations of the Conformational Dependence of the vicinal 13C,H Spin–Spin Coupling Constant in Propane
1972 ◽
Vol 50
(16)
◽
pp. 2710-2712
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Keyword(s):
Molecular orbital theory at the INDO level of approximation is used to calculate the Fermi contact contribution to three-bond carbon–proton coupling constants in propane. The calculations predict a dihedral angle dependence of 3J(13C,H) in the 13C—C—C—H fragment similar to that observed for 3J(H,H), 3J(19F,H), and for 3J(31P,H) in the saturated X—C—C—H fragments.
1967 ◽
Vol 0
(0)
◽
pp. 1879-1883
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1970 ◽
Vol 92
(14)
◽
pp. 4151-4157
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Keyword(s):
1969 ◽
Vol 47
(21)
◽
pp. 4005-4010
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1970 ◽
Vol 92
(15)
◽
pp. 4497-4506
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Keyword(s):