ISSN:
1432-2234
Keywords:
Key words: Formate anion – Density functional theory – Solvent effects – Continuum – Raman spectra
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract. Formate, HCOO−, is a small ion that can be used as a convenient model to represent general carboxylic acids as well as the terminal side chains of glutamic and aspartic amino acids in biological systems. Several ab initio techniques (Hartree–Fock and density functional theory methods) were used to study the formate anion in aqueous solution, where the solvent was treated as an electrostatic influence by means of a self-consistent-reaction-field (SCRF) method. The comparison of calculated frequencies with Raman experimental data constitutes a good test for the solvation model employed in this work. The results showed that the application of a SCRF method not only produced smaller errors but also improved the linear correlation between predicted and experimental values. This latter characteristic enables a more efficient application of a linear scaling factor, λ, which corrects the calculated frequencies. In fact, the application of λ to the values calculated for the continuum, when compared to those obtained for a vacuum, resulted in smaller root-mean-square errors of the deviations from the experimental data.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/s002140000187
Permalink