ISSN:
0894-3230
Keywords:
Organic Chemistry
;
Physical Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Physics
Notes:
Acidities of a representative range of carbon acids were calculated by various levels of ab initio theory and by the semi-empirical methods AM1 and PM3 in order to ascertain what level is necessary in order to obtain consistently reliable results. The semi-empirical methods give good agreement with experiment in about a third of the cases, but are significantly, and sometimes seriously, in error for the rest. The 3-21G ab initio method consistently underestimates acidities by a substantial amount. The best results were obtained at the MP2/6-31 + G*//6-31 + G* level. Higher level Møller-Plesset corrections worsened the agreement with experiment.
Additional Material:
1 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/poc.610070509
