The molecular structures and infrared spectra of cis- and trans-acrolein were comprehensively investigated by a coupled approach based on an integrated computational approach rooted in coupled cluster ansatz and density functional theory. On the one hand, the DFT anharmonic field allowed us to determine very reliable semi-experimental structures of the two isomers, which were in good agreement with the geometries calculated by CCSD(T), illustrating the need for complete basis sets and core correlations extrapolation. The same type of coupled-cluster calculations provided dipole moments, relative energies, and interconversion barriers that were in good agreement with experiments. Finally, the harmonic CCSD(T) results combined with DFT evaluations of mechanical and electrical anharmonicities allow us to confirm the experimental assignment of most of the infrared spectrum within the framework of second-order perturbative vibrational theory and propose Some additional areas of interpretation include the fundamental frequency band as well as the overtone and composite frequency bands.acrolein
Acrolein Chemical Structure
The general chemical structure of acrolein is a simple unsaturated aldehyde. Acrolein consists of an aldehyde functional group attached to a central carbon to which a methylene group is attached. The central carbon is bonded to a methylene double bond, which makes the entire molecule unsaturated. If the central carbon is single bonded to a methyl group instead of a methylene group (-CH3 instead of -CH2), there is now room for an additional hydrogen atom to be attached to the central carbon.
Acrolein contains the following functional groups:
An aldehyde group: a carbon atom double bonded to an oxygen atom and single bonded to a hydrogen atom.
A methine: a carbon atom that is single bonded to a hydrogen atom, single bonded to one carbon atom, and double bonded to another carbon atom. In the case of acrolein, this is the central carbon.
A methylene group: a carbon atom single bonded to two hydrogens and double bonded to another carbon
Uses of acrolein
Acrolein has many uses. It is used to make:
Insecticides specifically designed to control algae, weeds, bacteria, molluscs, fungi, rodents and microorganisms. It is used in irrigation canals to inhibit the growth of plants and algae, and in oil wells to kill bacteria.
Plastic and acrylic.
colloidal metal.
Water cooling and water treatment solutions.
Slimicide solutions in papermaking. Slimicide prevents slime formation during papermaking.
Test gas for gas masks, military gas and warning gas for refrigerant systems. Due to its smell, the leaking gas acts as a warning when the line is disconnected.
Leather Tanning Solutions.
Fixative preparation for histology.
Acrylic acid is a derivative of acrolein and is used in the manufacture of adhesives, paints, coatings, polishes, elastic rubbers and plastics. It is also used to make medical materials such as detergents and other hygiene products. The superabsorbent polymers in diapers and meat absorbents are also made from acrylic.
