Intermolecular Hydrogen-Bonded Interactions of Oxalic Acid Conformers with Sulfuric Acid and Ammonia.

ABSTRACT: Oxalic acid is one of the simplest naturally occurring dicarboxylic acids that is abundantly found in the atmosphere, and it has several stable structural conformers. Hydrogen-bonded interactions of oxalic acid with other atmospheric molecules are important, as they might influence the chemical composition of the atmosphere, thereby impacting atmospheric chemistry and environmental processes. In this work, we used density functional calculations with the M06-2X/6-311++G(3df,3pd) model to examine the interaction of five oxalic acid conformers with sulfuric acid and ammonia-two widely recognized atmospheric nucleation precursor molecules-with the aim of observing the hydrogen-bonding characteristics of the conformers individually. An extensive and systematic quantum-chemical calculati

SUBMITTER: Carvalho EDS 

PROVIDER: S-EPMC11483408 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature