Sunghwan Kim - Theoretical molecular structures for partially bonded complexes of trimethylamine with SO2 and SO3: Ab initio and density functional theory calculations

Version 2

      Publication Details (including relevant citation   information):

      J. Choo, S. Kim,   and Y. Kwon;

      Theochem, 2002, 594, 147.



      The self-consistent reaction field (SCRF) method based on   Onsager's reaction field theory is applied to investigate the   effect of polar media on molecular structures of complexes of   trimethylamime (TMA) with SOx (x = 2, 3). The calculated SCRF N-S   bond lengths at the MPW1PW91/6-311+G(3df) level are in   satisfactory agreement with the experimental N-S bond lengths for   the TMA-SOx upon crystallization. The results are enough to   demonstrate the usefulness of the reaction field theory in   providing qualitative understanding of the medium effect on the   partially bonded system such as TMA-SOx.


      Address (URL):