| Title | The butane condensed matter conformational problem. |
| Publication Type | Journal Article |
| Year of Publication | 2010 |
| Authors | Weber, ACJ, de Lange, CA, W. Meerts, L, Burnell, EE |
| Journal | Chemical Physics Letters |
| Volume | 496 |
| Pagination | 257 - 262 |
| Date Published | 2010/// |
| ISBN Number | 0009-2614 |
| Keywords | butane condensed matter conformational problem NMR |
| Abstract | From the dipolar couplings of orientationally ordered n-butane obtained by NMR spectroscopy we have calcd. conformer probabilities using the modified Chord (Cd) and Size-and-Shape (CI) models to est. the conformational dependence of the order matrix. All calcn. methods make use of Gaussian 03 structures for the gauche and trans conformers. Calcns. were performed for both the Rotational Isomeric State (RIS) approxn., as well as a continuous gas-phase potential for the dihedral angle rotation. Conformational probability distribution functions for butane as a solute in the ordered liq.-crystal solvent are obtained. [on SciFinder(R)] |
