ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
We have made a detailed analysis of the adequacy of different theoretical approaches to the study of uracil tautomerism. We have considered the effect of molecular relaxation and the ability of several methods to reproduce it. We have also considered their performance in predicting the tautomerization energy barrier. We found that semiempirical methods are not adequate for predicting the energy value but that they can be used for obtaining geometry optimizations. We also found a strong discrepancy between the energy values predicted by a minimal basis set and a 2ζ basis set, the last one being 24.9 kcal/mol. The implications of these findings are discussed and the results compared with experimental evidence.
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560220110
