Prediction of the Raman spectrum of the aqueous formate anion by a combined density functional theory and self-consistent-reaction-field study

• Type: Article in International Scientific Journal
• Date: 2000

Authors

Magalhaes, AL (Author) FCUP; Madail, SRRS (Author) Other; Ramos, MJ (Author) FCUP

Journal

Title: Theoretical Chemistry Accounts

Vol. 105 No. 1

Pages: 68-76

ISSN: 1432-881X

Publisher: Springer Nature

Indexing

ISI Web of Knowledge - 28 Citations

Scopus - 28 Citations

Scientific classification

FOS: Natural sciences > Chemical sciences

Other information

Authenticus ID: P-000-YPB

DOI: 10.1007/s002140000187

Abstract (EN): 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, lambda, which corrects the calculated frequencies. In fact, the application of lambda 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.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 9