Modeling the antisymmetric and symmetric stretching vibrational modes of aqueous carboxylate anions
Catherine CR Sutton, George V Franks, Gabriel da Silva
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | PERGAMON-ELSEVIER SCIENCE LTD | Published : 2015
The infrared spectra of six aqueous carboxylate anions have been calculated at the M05-2X/cc-pVTZ level of theory with the SMD solvent model, and validated against experimental data from the literature over the region of 1700 cm(-1) to 1250 cm(-1); this region corresponds to the stretching modes of the carboxylate group, and is often interrogated when probing bonding of carboxylates to other species and surfaces. The anions studied here were formate, acetate, oxalate, succinate, glutarate and citrate. For the lowest energy conformer of each anion, the carboxylate moiety antisymmetric stretching peak was predicted with a mean signed error of only 4 cm(-1) using the SMD solvent model, while th..View full abstract
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Awarded by Australian Research Council (ARC)
Awarded by ARC Future Fellowship
This work is supported by the Australian Research Council (ARC) through Discovery Project DP098570 (GVF). CCRS is the recipient of an APA scholarship. GdS is supported by the ARC Future Fellowship (FT130101304) and Discovery Project (DP110103889 and DP130100862) programs. The authors would like to thank Dr. Nathan Nicholas for helpful discussions and for supplying experimental data and Ms. Emily Wong for performing some preliminary calculations.