Theoretical analysis of sulfuric acid–dimethylamine–oxalic acid–water clusters and implications for atmospheric cluster formation

Wei, Huang

doi:10.1039/d2ra03492a

RSC Adv.

2022

DOI: 10.1039/d2ra03492a

|View full text |Cite

Theoretical analysis of sulfuric acid–dimethylamine–oxalic acid–water clusters and implications for atmospheric cluster formation

Huang Wei

Abstract: The structure of SA2.DMA.OA.W4 cluster.

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...

Citation Types

Supporting

Mentioning

Contrasting

Year Published

2024

Publication Types

Select...

Article1

Relationship

Self Cite0

Independent1

Authors

Journals

Cited by 1 publication

References 73 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

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

Carvalho,

Ghosh,

Chaudhuri

2024

ACS Omega

View full text Add to dashboard Cite

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 calculation has been conducted to analyze the structural, thermodynamical, electrical, and spectroscopic characteristics of several binary and ternary clusters mediated by five oxalic acid conformers. Our analysis of the electronic-binding energies and free energy changes associated with the formation of the clusters at ambient temperature reveals that multiple conformations of oxalic acid have the potential to engage in stable cluster formation in the atmosphere. In fact, the highest energy oxalic acid conformer exhibits the lowest bonding free energy in most cases. According to our calculations, clusters of oxalic acid with sulfuric acid demonstrate greater thermodynamic stability, a higher probability of formation, and more intense light scattering compared to clusters with ammonia. Furthermore, the analysis of successive cluster formation reveals that clusters formed between sulfuric and oxalic acids are more likely to grow spontaneously than those formed between ammonia and oxalic acid.

show abstract

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

Carvalho,

Ghosh,

Chaudhuri

2024

ACS Omega

View full text Add to dashboard Cite

show abstract

scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.

Contact Info

customersupport@researchsolutions.com

10624 S. Eastern Ave., Ste. A-614

Henderson, NV 89052, USA

This site is protected by reCAPTCHA and the Google Privacy Policy and Terms of Service apply.

Blog Terms and Conditions API Terms Privacy Policy Contact Cookie Preferences Do Not Sell or Share My Personal Information

Made with 💙 for researchers

Part of the Research Solutions Family.

Theoretical analysis of sulfuric acid–dimethylamine–oxalic acid–water clusters and implications for atmospheric cluster formation

Abstract: The structure of SA2.DMA.OA.W4 cluster.

Cited by 1 publication

References 73 publications

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

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

Contact Info

Product

Resources

About