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Implicit solvent effects on the binding interactions of amines with CO2
Jonathan de Brito Brum1, José Walkimar de Mesquita Carneiro1, Leonardo Moreira da Costa2
1Departamento de Química Inorgânica e Departamento de Química Orgânica, Instituto de Química, Programa de Pós-Graduação em Química, Universidade Federal Fluminense. Outeiro de São João Batista S/N, Niterói, RJ, 24020-141, Brazil.
Journal of Molecular Modeling
|July 23, 2026
Summary
The SMD solvation model best captures co-solvation effects in amine-based carbon dioxide (CO2) capture solvents, aligning closely with experimental data. This finding is crucial for developing efficient CO2 capture technologies.
Area of Science:
- Computational Chemistry
- Environmental Science
- Chemical Engineering
Background:
- Carbon dioxide (CO2) capture using amine-based solvents is vital for mitigating fossil fuel combustion impacts.
- Implicit solvation models are crucial for accurately simulating CO2 capture processes.
Purpose of the Study:
- To evaluate the accuracy of three implicit solvation models (PCM, CPCM, SMD) for CO2 capture by amine solvents.
- To identify the optimal solvation model for predicting co-solvation effects and stabilization energies.
Main Methods:
- Density Functional Theory (DFT) calculations at the CAM-B3LYP/6-311++G(d,p) level.
- Modeling four amines in fifteen solvents with varying dielectric constants.
- Assessing structural changes and stabilization energies during CO2 capture.
Main Results:
- The SMD solvation model demonstrated superior agreement with theoretical and experimental data.
- SMD's accuracy is attributed to its sensitivity to local solute-solvent interactions, including hydrogen bonding.
- SMD parameterization, incorporating Abraham solvation model descriptors, allows correlation analysis with thermodynamic properties.
Conclusions:
- The SMD model provides the most reliable results for CO2 capture simulations using DFT.
- Understanding co-solvation effects, particularly via SMD, is key to optimizing amine-based solvent performance.
- This study guides the selection of accurate computational methods for CO2 capture research.
Related Concept Videos
01:18Basicity of Aromatic Amines
The basicity of aromatic amines is much weaker than that of aliphatic amines due to the involvement of the lone pair of electrons over the N atom in resonance with the aryl rings. Generally, the electron-donating ability of any substituents on the aryl ring of aromatic amines increases the basicity of the amine by increasing electron density, and hence the availability of lone pair on the nitrogen. On the other hand, electron-withdrawing functional groups on the aryl ring of amines decrease the...
01:21Basicity of Aliphatic Amines
Amines can behave as Brønsted–Lowry bases by accepting a proton from the acid to form corresponding conjugate acids. Due to a lone pair of nonbonding electrons, aliphatic amines can also act as Lewis bases by forming a covalent bond with an electrophile.
To measure the basicity of amines, two conventions are generally used. The first defines Kb as the basicity constant for the deprotonation reaction of water by the amine, as presented in Figure 1. Conventionally, lower Kb indicates higher...
To measure the basicity of amines, two conventions are generally used. The first defines Kb as the basicity constant for the deprotonation reaction of water by the amine, as presented in Figure 1. Conventionally, lower Kb indicates higher...
01:26Physical Properties of Amines
Amines with low molecular weight are usually gaseous at room temperature, while those with high molecular weight are liquid or solids in nature. Usually, low molecular weight amines have a rotten fish-like smell. Diamines typically have a pungent smell. For instance, cadaverine and putrescine, depicted in Figure 1, are two molecules responsible for decaying tissue.
01:23Amines to Sulfonamides: The Hinsberg Test
The Hinsberg test is a method to identify primary, secondary and tertiary amines, named after its pioneer, Oscar Hinsberg. Here, amines are treated with benzenesulfonyl chloride, also known as the Hinsberg reagent, in the presence of an excess of aqueous base, followed by acidification. Based on the nature of the amines, different changes are observed.
Generally, a primary amine reacts with the Hinsberg reagent to produce an N-substituted benzenesulfonamide. The electron-withdrawing sulfonyl...
Generally, a primary amine reacts with the Hinsberg reagent to produce an N-substituted benzenesulfonamide. The electron-withdrawing sulfonyl...
01:19Structure of Amines
The hybridized nitrogen atom in amines possesses a lone pair of electrons and is bound to three substituents with a bond angle of around 108°, which is less than the tetrahedral angle of 109.5°. However, the C–N–H bond angle is slightly larger at 112°, with a carbon–nitrogen bond length of 147 pm. This carbon–nitrogen bond length of of amines is longer than the carbon–oxygen bond of alcohols (143 pm) but shorter than alkanes’ carbon–carbon bond (154 pm). These aspects are illustrated in Figure...
01:25Basicity of Heterocyclic Aromatic Amines
Heterocyclic amines, where the N atom is a part of an alicyclic system, are similar in basicity to alkylamines. Interestingly, the heterocyclic amine having a nitrogen atom as part of an aromatic ring has much less basicity than its corresponding alicyclic counterpart. For this reason, as presented in Figure 1, piperidine (pKb = 2.8) is significantly more basic than pyridine (pKb = 8.8).