Please use this identifier to cite or link to this item:
|Title:||Thermochemistry of hydrochlorofluoromethanes revisited: A theoretical study with the Gaussian-3 (G3) procedure|
|Authors:||Ma, N.L. |
|Source:||Ma, N.L.,Lau, K.-C.,Chien, S.-H.,Li, W.-K. (1999-09-24). Thermochemistry of hydrochlorofluoromethanes revisited: A theoretical study with the Gaussian-3 (G3) procedure. Chemical Physics Letters 311 (3-4) : 275-280. ScholarBank@NUS Repository.|
|Abstract:||The heats of formation (ΔfH), ionization energies (IEs), proton affinities (PAs) and acidities of hydrochlorofluoromethanes (HCFMs) are calculated using the newly developed Gaussian-3 (G3) procedure, using MP2/6-31G(d) geometries and zero-point energies. Good overall agreement between G3 and experimental values are observed except major discrepancies found for five experimental values: the PAs of CH2F2, CHF3 and CF3Cl as well as the acidities of CH2F2 and CHF2Cl. Ignoring these five values, the agreement between the G3 results and the experimental data (in terms of mean-absolute-deviation) are within 4 kJ mol-1 for ΔfH, 0.11 eV (11 kJ mol-1) for IEs, 1 kJ mol-1 for PAs and 8 kJ mol-1 for acidities.|
|Source Title:||Chemical Physics Letters|
|Appears in Collections:||Staff Publications|
Show full item record
Files in This Item:
There are no files associated with this item.
checked on Mar 10, 2018
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.