Theoretical Exploration of Isomerization Pathways in H<sub>2</sub>SO<sub>4</sub>·HX (X = OH, Cl, Br) Complexes
Complexes formed by sulfuric acid (H<sub>2</sub>SO<sub>4</sub>) with HX (X = OH, Cl, Br) are critical in various chemical processes. In this work, we theoretically investigated the isomerization pathways of these complexes, analyzing their structures, energies, and reaction m...
Saved in:
| Main Authors: | , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2025-07-01
|
| Series: | Applied Sciences |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2076-3417/15/14/7642 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1850077029862473728 |
|---|---|
| author | Qi Zhang Kaisheng Song Jun Li |
| author_facet | Qi Zhang Kaisheng Song Jun Li |
| author_sort | Qi Zhang |
| collection | DOAJ |
| description | Complexes formed by sulfuric acid (H<sub>2</sub>SO<sub>4</sub>) with HX (X = OH, Cl, Br) are critical in various chemical processes. In this work, we theoretically investigated the isomerization pathways of these complexes, analyzing their structures, energies, and reaction mechanisms. We identified eight, eight, and nine isomers for the H<sub>2</sub>SO<sub>4</sub> + HX systems with X = OH, Cl, and Br, respectively, including mirror-symmetrized structures. The most stable complexes in each system are cyclic, stabilized by double hydrogen bonds forming six-membered rings. We discovered 7, 10, and 10 new transition states for the reaction involving X = OH, Cl, and Br, respectively. Isomer rearrangements primarily involve the hydrogen bond dynamics, hydrogen atom exchange, and cis–trans isomerization of H<sub>2</sub>SO<sub>4</sub> due to wagging of its non-interacting O–H bond. Our findings underscore the dominance of hydrogen bonding in these intermolecular interactions and provide fresh insights into the nature and reactivity of these complexes. |
| format | Article |
| id | doaj-art-ad5b41caaf964e678c34012e09eb3f10 |
| institution | DOAJ |
| issn | 2076-3417 |
| language | English |
| publishDate | 2025-07-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Applied Sciences |
| spelling | doaj-art-ad5b41caaf964e678c34012e09eb3f102025-08-20T02:45:53ZengMDPI AGApplied Sciences2076-34172025-07-011514764210.3390/app15147642Theoretical Exploration of Isomerization Pathways in H<sub>2</sub>SO<sub>4</sub>·HX (X = OH, Cl, Br) ComplexesQi Zhang0Kaisheng Song1Jun Li2Chongqing Key Laboratory of Chemical Theory and Mechanism, School of Chemistry and Chemical Engineering, Chongqing University, Chongqing 401331, ChinaChongqing Key Laboratory of Chemical Theory and Mechanism, School of Chemistry and Chemical Engineering, Chongqing University, Chongqing 401331, ChinaChongqing Key Laboratory of Chemical Theory and Mechanism, School of Chemistry and Chemical Engineering, Chongqing University, Chongqing 401331, ChinaComplexes formed by sulfuric acid (H<sub>2</sub>SO<sub>4</sub>) with HX (X = OH, Cl, Br) are critical in various chemical processes. In this work, we theoretically investigated the isomerization pathways of these complexes, analyzing their structures, energies, and reaction mechanisms. We identified eight, eight, and nine isomers for the H<sub>2</sub>SO<sub>4</sub> + HX systems with X = OH, Cl, and Br, respectively, including mirror-symmetrized structures. The most stable complexes in each system are cyclic, stabilized by double hydrogen bonds forming six-membered rings. We discovered 7, 10, and 10 new transition states for the reaction involving X = OH, Cl, and Br, respectively. Isomer rearrangements primarily involve the hydrogen bond dynamics, hydrogen atom exchange, and cis–trans isomerization of H<sub>2</sub>SO<sub>4</sub> due to wagging of its non-interacting O–H bond. Our findings underscore the dominance of hydrogen bonding in these intermolecular interactions and provide fresh insights into the nature and reactivity of these complexes.https://www.mdpi.com/2076-3417/15/14/7642sulfuric acidhydrogen bondingisomerization pathwaysbinary complextransition states |
| spellingShingle | Qi Zhang Kaisheng Song Jun Li Theoretical Exploration of Isomerization Pathways in H<sub>2</sub>SO<sub>4</sub>·HX (X = OH, Cl, Br) Complexes Applied Sciences sulfuric acid hydrogen bonding isomerization pathways binary complex transition states |
| title | Theoretical Exploration of Isomerization Pathways in H<sub>2</sub>SO<sub>4</sub>·HX (X = OH, Cl, Br) Complexes |
| title_full | Theoretical Exploration of Isomerization Pathways in H<sub>2</sub>SO<sub>4</sub>·HX (X = OH, Cl, Br) Complexes |
| title_fullStr | Theoretical Exploration of Isomerization Pathways in H<sub>2</sub>SO<sub>4</sub>·HX (X = OH, Cl, Br) Complexes |
| title_full_unstemmed | Theoretical Exploration of Isomerization Pathways in H<sub>2</sub>SO<sub>4</sub>·HX (X = OH, Cl, Br) Complexes |
| title_short | Theoretical Exploration of Isomerization Pathways in H<sub>2</sub>SO<sub>4</sub>·HX (X = OH, Cl, Br) Complexes |
| title_sort | theoretical exploration of isomerization pathways in h sub 2 sub so sub 4 sub ·hx x oh cl br complexes |
| topic | sulfuric acid hydrogen bonding isomerization pathways binary complex transition states |
| url | https://www.mdpi.com/2076-3417/15/14/7642 |
| work_keys_str_mv | AT qizhang theoreticalexplorationofisomerizationpathwaysinhsub2subsosub4subhxxohclbrcomplexes AT kaishengsong theoreticalexplorationofisomerizationpathwaysinhsub2subsosub4subhxxohclbrcomplexes AT junli theoreticalexplorationofisomerizationpathwaysinhsub2subsosub4subhxxohclbrcomplexes |