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Spectroscopy of Carboxylic Acid Derivatives

Spectroscopy of Carboxylic Acid Derivatives

Infrared spectroscopy is primarily used to determine the types of bonds and functional groups. In carboxylic acid derivatives, a typical carbonyl bond absorption is observed around 1650–1850 cm−1. For esters, the absorption is recorded at around 1740 cm−1, while acid halides show the absorption at about 1800 cm−1. Another acid derivative, the acid anhydrides, exhibit two carbonyl absorption around 1760 cm−1 and 1820 cm−1, arising from the symmetrical and...

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Lactic Acid Spectroscopy: Intra- and Intermolecular Interactions.

Benjamin N Frandsen^1,2, Alexandra M Deal^1,2, Joseph R Lane³

¹Department of Chemistry, University of Colorado Boulder, Boulder, Colorado 80309, United States.

The Journal of Physical Chemistry. A

|December 30, 2020

Summary

This summary is machine-generated.

This study recorded gas-phase lactic acid infrared spectra, revealing its hydrogen bonding and conformer stability. These findings are crucial for understanding its role in indoor environments.

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Area of Science:

Physical Chemistry
Environmental Chemistry
Spectroscopy

Background:

Lactic acid is a biologically and environmentally relevant α-hydroxy acid.
It exhibits a strong tendency for hydrogen bonding, influencing its molecular interactions.
Understanding lactic acid's behavior in the gas phase is key to its environmental impact.

Purpose of the Study:

To record and assign infrared spectra of gas-phase lactic acid.
To investigate the strength of intramolecular hydrogen bonds and conformer stability.
To explore the formation and properties of lactic acid dimers and water complexes in the gas phase.

Main Methods:

Fourier transform infrared spectroscopy for novel gas-phase spectra recording.
Computational simulations of vibrational spectra with anharmonic corrections for spectral assignment.
Theoretical chemistry methods to determine hydrogen-bond strengths and conformer stability.
Calculation of thermodynamic parameters for monomer, dimer, and water complexes.

Main Results:

Novel infrared spectra of gas-phase lactic acid were obtained and assigned.
Intramolecular hydrogen bond strengths correlate with the stability of different lactic acid conformers.
The formation of hydrogen-bonded lactic acid dimers and 1:1 water complexes was investigated.
Thermodynamic data for lactic acid in various aggregated states were calculated.

Conclusions:

The study provides fundamental insights into the gas-phase behavior of lactic acid.
Findings are relevant to understanding lactic acid's presence and interactions in indoor environments.
This research contributes to the field of environmental chemistry, particularly concerning air quality.