A gas- and condensed-phase density functional study of donor-acceptor complexes of sulfur trioxide

The Journal of Physical Chemistry. a
Brian N IdaJean M Standard

Abstract

A series of donor-acceptor complexes containing sulfur trioxide have been studied in the gas and condensed phases using density functional theory. The condensed phase is represented using the polarizable continuum model. The systems investigated include complexes of nitrogen-containing donor molecules, (CH(3))(n)H(3-n)N (n = 0-3), with SO(3) and complexes of oxygen-containing donor molecules, (CH(3))(m)H(2-m)O (m = 0-2), with SO(3). Significant differences are observed between the gas- and condensed-phase properties of the complexes as a result of the ability of the condensed-phase medium to support higher charge separation between the donor and acceptor. The gas/condensed-phase behavior of two nitrogen-containing complexes, (CH(3))H(2)N-SO(3) and (CH(3))(2)HN-SO(3), has been investigated for the first time. These complexes exhibit properties intermediate to the previously observed H(3)N-SO(3) and (CH(3))(3)N-SO(3) complexes. Systematic trends in the gas- and condensed-phase structure and properties have been observed as methyl groups are added to the donor molecule. In addition, two oxygen-containing complexes, CH(3)OH-SO(3) and (CH(3))(2)O-SO(3), have been characterized for the first time. The differences between the gas- and...Continue Reading

References

Aug 2, 2000·Proceedings of the National Academy of Sciences of the United States of America·T Loerting, K R Liedl
Mar 7, 2001·Inorganic Chemistry·D L FiaccoK R Leopold

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Citations

Dec 18, 2013·Chemical Reviews·William Spillane, Jean-Baptiste Malaubier
Oct 9, 2015·The Journal of Physical Chemistry. a·Karolina HaupaZofia Mielke
Jan 21, 2015·Journal of Mass Spectrometry : JMS·M PszonaZ Mielke
Jul 20, 2011·The Journal of Chemical Physics·Veronica Vaida

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