Lin, Wei-Chuwan published the artcileDependence of vicinal H-H coupling constants in substituted ethanes on the potential function characteristics to internal rotation. Application to A2B2 PMR spectrum of nonsymmetrical 1,2-disubstituted ethanes, Application In Synthesis of 622-86-6, the main research area is nonsym disubstituted ethanes NMR; PMR nonsym disubstituted ethanes; coupling constant disubstituted ethanes; constant coupling disubstituted ethanes; disubstituted ethanes coupling constant; ethanes disubstituted coupling constant.
Based on rotational averaging, a theory governing the change of the vicinal coupling parameters L and N in the A2B2 PMR spectra of nonsym. 1,2-disubstituted ethanes, as evidenced in the studies of substituent effect and solvent effect, has been developed in terms of the potential function characteristics to internal rotation about the C-C bond. By taking the average over the entire period of dihedral angle with respect to an appropriate potential function for internal rotation of the compound, a refined Karplus equation for the vicinal H-H coupling constant as a function of dihedral angle, J = A cosΦ2 + B cosΦ + C, could yield the expression for L/A and (or) N/A in terms of hyperbolic Bessel functions which describes an explicit functional dependence of L and (or) N on both the ethane barrier and the maximum dipole interaction potential between the 2 bonds C-X and C-Y. These expressions enable one to determine the phys. parameters related to internal rotation upon measurement of L and (or) N from NMR spectrum. The determined energy difference between rotamers for several 1,2-disubstituted ethanes were found in good agreement with the literature values. Solvent effect on the A2B2 PMR spectrum is discussed on the light of the theory. The NMR exptl. relation N ∓ 1/3 |L| = A was derived from the above expressions. This latter relation enables one to tell whether the trans or the gauche isomer is more stable for the given compound from measurement on N and L with respect to the neat sample or in the medium of various solvents, and it also enables one to evaluate the value of A for each given compound
Journal of Chemical Physics published new progress about Conformation. 622-86-6 belongs to class ethers-buliding-blocks, name is (2-Chloroethoxy)benzene, and the molecular formula is C8H9ClO, Application In Synthesis of 622-86-6.
Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem