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Published on: June 10, 2018
Computational study on the properties and structure of methyl lactate
1Departamento de Química, Universidad de Burgos, 09001 Burgos, Spain. sapar@ubu.es
The Journal of Physical Chemistry. A
|May 11, 2007
Summary
Methyl lactate, a green solvent, exhibits unique structural properties influenced by its conformers and hydrogen bonding. Computational studies reveal how its molecular behavior is shaped by interactions in gas, water, and methanol environments.
Area of Science:
- Computational chemistry
- Green solvents
- Molecular modeling
Background:
- Methyl lactate is a significant green solvent with potential applications in various chemical processes.
- Understanding its molecular structure and properties is crucial for optimizing its use.
- Previous studies have explored some aspects, but a comprehensive theoretical investigation is needed.
Purpose of the Study:
- To investigate the molecular structure and properties of methyl lactate in gas and solution phases.
- To determine the most stable conformers and analyze hydrogen bonding interactions.
- To explore the behavior of methyl lactate in mixtures with water and methanol.
Main Methods:
- Density Functional Theory (DFT) for analyzing torsional barriers and conformers.
- Polarizable Continuum Model (PCM) for solvent effects on hydrogen bonding.
- Lactate dimer and small cluster computations to study short-range interactions.
- Classical Molecular Dynamics (MD) simulations for medium- and large-range effects.
Main Results:
- Identified the most stable conformers of methyl lactate in gas and solution phases.
- Analyzed the influence of solvent polarity on intra- and intermolecular hydrogen bonding.
- Quantified binding energies in lactate/water and lactate/methanol clusters.
- Characterized structural and dynamic properties of pure and mixed methyl lactate fluids.
Conclusions:
- Methyl lactate's molecular behavior is dictated by its intramolecular hydrogen bonding and homo-/hetero-intermolecular associations.
- Computational methods provide valuable insights into the properties of this green solvent.
- The study offers a foundation for further experimental and theoretical work on methyl lactate systems.
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