Formate Ion: Structure and Spectroscopic Properties

The formate anion HCOO− is present in a multitude of systems of relevance, and it is characterized by its plasticity, adopting several different structures. This work provides a theoretical study of the ion focused on two of these structures, a crystal and an isolated species. Crystals of sodium formate and ammonium formate are studied using CASTEP, a solid-oriented computing package. Individual molecules of the same systems and of the formate and ammonium ions are also studied, using the Gaussian code at the MP2/aug-cc-pvTZ level. All theoretical calculations are contrasted by comparison to observed infrared spectra, recorded by using different techniques. In addition, a topological analysis of the bonding properties of the isolated molecules is presented.