Supporting Information

Supporting Information
Driving Forces Controlling Host–Guest Recognition in Supercritical
Carbon Dioxide Solvent
Francesca Ingrosso,*[a] Muhannad Altarsha,[a] Florence DumarÅay,[a] Gwendal Kevern,[b]
Danielle Barth,[c] Alain Marsura,*[a] and Manuel F. Ruiz-Lpez*[a]
chem_201503780_sm_miscellaneous_information.pdf
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Supporting Information for: Driving forces
controlling host-guest recognition in supercritical
carbon dioxide solvent
Francesca Ingrosso,*[a] Muhannad Altarsha,[a] Florence Dumarçay,[a] Gwendal Kevern,[b] Danielle
Barth,[c] Alain Marsura,*[a] Manuel F. Ruiz-López*[a]
[a]
[b]
[c]
*
Dr. Francesca Ingrosso (email: [email protected]), Dr. Muhannad Altarsha, Dr. Florence Dumarçay, Prof.
*
Alain Marsura (email: [email protected]), Dr. Manuel
*
F. Ruiz-López (email: [email protected])
SRSMC, UMR 7565, Université de Lorraine, BP 70239, F-54506
Vandœuvre-lès-Nancy, France and SRSMC, UMR 7565, CNRS, BP
70239, F-54506 Vandœuvre-lès-Nancy, France.
Dr. Gwendal Kevern
CRM2, UMR 7036, Université de Lorraine, BP 70239, F-54506
Vandœuvre-lès-Nancy, France and CRM2, UMR 7036, CNRS, BP
70239, F-54506 Vandœuvre-lès-Nancy, France.
Prof. Danielle Barth
LRGP, UMR 7274, Université de Lorraine, F-54001 Nancy, France
and LRGP, UMR 7274, CNRS, F-54001 Nancy, France.
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Figure 1. Optimized structure (at the MP2/6-311G+(d,p) level) for the 1:1 complex between benzoic acid and CO2.
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Figure 2. Optimized structure (at the MP2/6-311G+(d,p) level) for the 1:1 complex between benzoic acid and acetic ester.
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Figure 3. Distribution of the two dihedrals monitored to assess whether the glucose rings undergo to conformational changes
along the simulation. The definition of the two dihedrals is schematized in the inset.
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