A theoretical study on the structure, internal rotation and heat of formation of the protonated fluoroform cation (CF3H2+)

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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. (C) 1998 Elsevier Science B.V.
Publisher
ELSEVIER SCIENCE BV
Issue Date
1998-01
Language
English
Article Type
Article
Keywords

ION-MOLECULE REACTIONS; ELECTRON CORRELATION; GAS-PHASE; CLUSTERS; ABINITIO; METHANE; 1ST-ROW

Citation

JOURNAL OF MOLECULAR STRUCTURE, v.422, pp.229 - 235

ISSN
0166-1280
URI
http://hdl.handle.net/10203/73070
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