Grant D. Smith, Thomas P. Russell, et al.
Macromolecules
High-level ab initio quantum chemistry calculations are shown to predict conformer populations of 1,2-dimethoxypropane and 5-methoxy-1,3-dioxane that are consistent with gas-phase NMR vicinal coupling constant measurements. The conformational energies of the cyclic ether 5-methoxy-1,3-dioxane are found to be consistent with those predicted by a rotational isomeric state (RIS) model based upon the acyclic analog 1,2-dimethoxypropane. The quantum chemistry and RIS calculations indicate the presence of strong attractive 1,5 C(H3)⋯O electrostatic interactions in these molecules, similar to those found in 1,2-dimethoxyethane.
Grant D. Smith, Thomas P. Russell, et al.
Macromolecules
Do Y. Yoon, Grant D. Smith, et al.
The Journal of Chemical Physics
Grant D. Smith, Richard L. Jaffe, et al.
Macromolecules
Grant D. Smith, Wolfgang Paul, et al.
Journal of Chemical Physics