A theoretical study on the structure,internal rotation and heat of formation of the protonated fluoroform cation (CF3H2+) |
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| Institution: | 1. Anesthesiology and Critical Care Medicine, Cell Biology, Biomedical Engineering, Pediatrics Center for Cell Dynamics Johns Hopkins University School of Medicine Charlotte R. Bloomberg Children''s Center, Department of Pediatrics, Johns Hopkins University Medical School, Baltimore, MD;2. Section of Pulmonary Medicine, Department of Pediatrics, University of Colorado School of Medicine and Children''s Hospital Colorado, Aurora, CO;1. Section of Pediatric Cardiology, Columbia University Medical Center College of Physicians and Surgeons and Morgan Stanley Children''s Hospital of NY Presbyterian, New York, NY;2. Department of Pediatrics (Cardiology), Stanford University Medical Center, Lucile Packard Children''s Hospital, Palo Alto, CA;3. Pediatric Pulmonary Hypertension Service, Department of Pediatrics, Stollery Children''s Hospital, University of Alberta, Edmonton, Canada;4. Section of Pulmonary Medicine, Department of Pediatrics, Vanderbilt University School of Medicine, Nashville, TN;5. Section of Cardiology, Department of Pediatrics, Children''s Hospital Boston, Boston, MA;6. Section of Pulmonary Hypertension, Division of Cardiology, Department of Pediatrics, The Children''s Hospital of Philadelphia, Philadelphia, PA;7. Anesthesiology and Critical Care Medicine, Cell Biology, Biomedical Engineering, Pediatrics Center for Cell Dynamics Johns Hopkins University School of Medicine Charlotte R. Bloomberg Children''s Center, Department of Pediatrics, Johns Hopkins University Medical School, Baltimore, MD;8. Section of Neonatology, University of California San Francisco, San Francisco, CA;9. Critical Care Department of Pediatrics, University of California San Francisco, San Francisco, CA;10. Section of Neonatology, Department of Pediatrics, Children''s National Medical Center, Washington, DC;11. Section of Neonatology, Department of Pediatrics, University of Colorado School of Medicine and Children''s Hospital Colorado, Aurora, CO;12. Section of Cardiology, Department of Pediatrics, University of Colorado School of Medicine and Children''s Hospital Colorado, Aurora, CO;13. Department of Pediatrics, University of Illinois at Chicago, Chicago, IL;14. The Hospital for Sick Children-University of Toronto, Toronto, Ontario, Canada;15. Section of Pulmonary Medicine, Department of Pediatrics, University of Colorado School of Medicine and Children''s Hospital Colorado, Aurora, CO |
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| Abstract: | Ab initio calculations have been performed to examine the properties of the protonated fluoroform cation (CF3H2+). These calculations show that the global minimum for CF3H2+ is CF2H … FH]+ among three possible configurational isomers. This isomer is suggested to be an ion-dipole complex between CF2H+ and FH. The barrier to internal rotation of the bond between carbon of CF2H+ and fluorine of HF is calculated as 0.96 kcal mol−1 at the MP2/6-31G(d,p) level of theory. The heat of formation of CF3H2+ at 298.15 K is estimated to be 60.6 kcal mol−1 from the G2 calculation. |
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