On the existence of CO<sub>3</sub><sup>2−</sup> microsolvated clusters: a theoretical study

Rublev, Pavel; Tkachenko, Nikolay V.; Dub, Pavel A.; Boldyrev, Alexander I.

doi:10.1039/d3cp00955f

Phys. Chem. Chem. Phys.

2023

DOI: 10.1039/d3cp00955f

|View full text |Cite

On the existence of CO₃²⁻ microsolvated clusters: a theoretical study

Pavel Rublev

Nikolay V. Tkachenko

Pavel A. Dub

et al.

Abstract: Microsolvated clusters of multiply charged anions play a crucial role in atmospheric chemistry and some of them were previously registered experimentally. At the same moment, there are no experimental observations...

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 68 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

The structural and electronic split: Boron vs aluminum hydrides

Pozdeev,

Popov

2024

Chemical Physics Reviews

View full text Add to dashboard Cite

We systematically investigated the structural evolution of boron (B) and aluminum (Al) hydrides using various DFT and ab initio methods, aiming to reveal the similarities and differences in their geometric and electronic structures. While B hydrides have been extensively studied both experimentally and theoretically, less is known about its group 13 heavier congener, Al. Extensive global minimum searches of the B2Hx (Al2Hx) and B3Hy (Al3Hy) hydrides (x = [0–6], y = [0–9]) were performed to identify the most stable geometric structures for each stoichiometry. In most of the series, B and Al hydrides exhibit qualitatively different structures, except for the most saturated X2H5 and X2H6 stoichiometries. Chemical bonding analyses employing adaptive natural density partitioning and electron localization function methods identified notable differences between B and Al hydrides in most of the compositions. B hydrides predominantly possess two-center (2c) and three-center (3c) bonding elements, suggesting a relatively balanced electron distribution. On the contrary, Al hydrides tend to retain unpaired electrons or lone pairs on Al atoms, forming a large number of closely lying isomers with various combinations of 1c, 2c, 3c, and 4c bonding elements. Thermodynamic stability analyses revealed that all studied clusters demonstrated stability toward various H/H2 dissociation pathways, with Al hydrides being less stable than B counterparts.

show abstract

The structural and electronic split: Boron vs aluminum hydrides

Pozdeev,

Popov

2024

Chemical Physics Reviews

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.

On the existence of CO₃²⁻ microsolvated clusters: a theoretical study

Abstract: Microsolvated clusters of multiply charged anions play a crucial role in atmospheric chemistry and some of them were previously registered experimentally. At the same moment, there are no experimental observations...

Cited by 1 publication

References 68 publications

The structural and electronic split: Boron vs aluminum hydrides

The structural and electronic split: Boron vs aluminum hydrides

Contact Info

Product

Resources

About

On the existence of CO32− microsolvated clusters: a theoretical study

Abstract: Microsolvated clusters of multiply charged anions play a crucial role in atmospheric chemistry and some of them were previously registered experimentally. At the same moment, there are no experimental observations...

Cited by 1 publication

References 68 publications

The structural and electronic split: Boron vs aluminum hydrides

The structural and electronic split: Boron vs aluminum hydrides

Contact Info

Product

Resources

About

On the existence of CO₃²⁻ microsolvated clusters: a theoretical study