Advances in Theoretical and Physical Aspects of Spin-Spin Coupling Constants

Extension of the Karplus Relationship for NMR Spin-Spin Coupling Constants to Nonplanar Ring Systems: Pseudorotation of Tetrahydrofuran

“…Indirect nuclear magnetic resonance (NMR) spin-spin coupling constants (SSCCs) n J(A, B) are sensitive to the geometrical features of a molecule and, therefore, their magnitude provides a direct insight into the geometry and electronic structure of a molecule [1][2][3][4][5]. Most celebrated in this connection is the Karplus relationship, which relates in a simple trigonometric way vicinal SSCCs of the type 3 J(HCCH) to the dihedral angle τ (HCCH) [6][7][8].…”

An estimate of the spin–spin coupling constant, 1J(1H,13C), in gaseous benzene

“…Progress in the computation of spin-spin coupling constants has also been made, as described in a recent review (4). However, it appears that "J is rather more difficult to compute accurately from first principles (5) than is the nuclear shielding constant (6).…”

Critique of the Multipath Model for 1J(C,C) Nuclear Spin–Spin Coupling via Electron Current Induced by 13C Nuclear Magnetic Dipoles

“…[39] The performance of the CHF method for evaluating spinspin coupling constants is known to be quite poor in general, for example, the experimental values of saturated hydrocarbons are systematically overshot. [40][41][42][43] Post-Hartree-Fock approaches are required to account for electron correlation via accurate calculations. However, we expect that the essentials of the underlying physics are correctly represented by CHF wavefunctions for the systems considered here.…”