Formate ion: structure and spectroscopic properties

J Phys Chem A. 2011 Jan 13;115(1):70-5. doi: 10.1021/jp108326x. Epub 2010 Dec 13.

Abstract

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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Crystallography, X-Ray
  • Formates / chemistry*
  • Models, Molecular
  • Molecular Conformation
  • Quantum Theory
  • Spectrophotometry, Infrared

Substances

  • Formates
  • formic acid