The atmospheric relevance of primary alcohols and imidogen reactions
Abstract Organic alcohols as very volatile compounds play a crucial role in the air quality of the atmosphere. So, the removal processes of such compounds are an important atmospheric challenge. The main goal of this research is to discover the atmospheric relevance of degradation paths of linear al...
| Main Authors: | , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2023-06-01
|
| Series: | Scientific Reports |
| Online Access: | https://doi.org/10.1038/s41598-023-35473-1 |
| _version_ | 1797806800095936512 |
|---|---|
| author | Hamed Douroudgari Hadi Zarepour Morteza Vahedpour Mahdi Jaberi Mahdi Zarepour |
| author_facet | Hamed Douroudgari Hadi Zarepour Morteza Vahedpour Mahdi Jaberi Mahdi Zarepour |
| author_sort | Hamed Douroudgari |
| collection | DOAJ |
| description | Abstract Organic alcohols as very volatile compounds play a crucial role in the air quality of the atmosphere. So, the removal processes of such compounds are an important atmospheric challenge. The main goal of this research is to discover the atmospheric relevance of degradation paths of linear alcohols by imidogen with the aid of simulation by quantum mechanical (QM) methods. To this end, we combine broad mechanistic and kinetic results to get more accurate information and to have a deeper insight into the behavior of the designed reactions. Thus, the main and necessary reaction pathways are explored by well-behaved QM methods for complete elucidation of the studying gaseous reactions. Moreover, the potential energy surfaces as a main factor are computed for easier judging of the most probable pathways in the simulated reactions. Our attempt to find the occurrence of the considered reactions in the atmospheric conditions is completed by precisely evaluating the rate constants of all elementary reactions. All of the computed bimolecular rate constants have a positive dependency on both temperature and pressure. The kinetic results show that H-abstraction from the α carbon is dominant relative to the other sites. Finally, by the results of this study, we conclude that at moderate temperatures and pressures primary alcohols can degrade with imidogen, so they can get atmospheric relevance. |
| first_indexed | 2024-03-13T06:12:51Z |
| format | Article |
| id | doaj.art-b85e855cdab843e780b08904a361ba3d |
| institution | Directory Open Access Journal |
| issn | 2045-2322 |
| language | English |
| last_indexed | 2024-03-13T06:12:51Z |
| publishDate | 2023-06-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Scientific Reports |
| spelling | doaj.art-b85e855cdab843e780b08904a361ba3d2023-06-11T11:12:14ZengNature PortfolioScientific Reports2045-23222023-06-0113113710.1038/s41598-023-35473-1The atmospheric relevance of primary alcohols and imidogen reactionsHamed Douroudgari0Hadi Zarepour1Morteza Vahedpour2Mahdi Jaberi3Mahdi Zarepour4Department of Chemistry, University of ZanjanDepartment of Chemistry, University of ZanjanDepartment of Chemistry, University of ZanjanDepartment of Chemistry, University of ZanjanDepartment of Chemistry, University of ZanjanAbstract Organic alcohols as very volatile compounds play a crucial role in the air quality of the atmosphere. So, the removal processes of such compounds are an important atmospheric challenge. The main goal of this research is to discover the atmospheric relevance of degradation paths of linear alcohols by imidogen with the aid of simulation by quantum mechanical (QM) methods. To this end, we combine broad mechanistic and kinetic results to get more accurate information and to have a deeper insight into the behavior of the designed reactions. Thus, the main and necessary reaction pathways are explored by well-behaved QM methods for complete elucidation of the studying gaseous reactions. Moreover, the potential energy surfaces as a main factor are computed for easier judging of the most probable pathways in the simulated reactions. Our attempt to find the occurrence of the considered reactions in the atmospheric conditions is completed by precisely evaluating the rate constants of all elementary reactions. All of the computed bimolecular rate constants have a positive dependency on both temperature and pressure. The kinetic results show that H-abstraction from the α carbon is dominant relative to the other sites. Finally, by the results of this study, we conclude that at moderate temperatures and pressures primary alcohols can degrade with imidogen, so they can get atmospheric relevance.https://doi.org/10.1038/s41598-023-35473-1 |
| spellingShingle | Hamed Douroudgari Hadi Zarepour Morteza Vahedpour Mahdi Jaberi Mahdi Zarepour The atmospheric relevance of primary alcohols and imidogen reactions Scientific Reports |
| title | The atmospheric relevance of primary alcohols and imidogen reactions |
| title_full | The atmospheric relevance of primary alcohols and imidogen reactions |
| title_fullStr | The atmospheric relevance of primary alcohols and imidogen reactions |
| title_full_unstemmed | The atmospheric relevance of primary alcohols and imidogen reactions |
| title_short | The atmospheric relevance of primary alcohols and imidogen reactions |
| title_sort | atmospheric relevance of primary alcohols and imidogen reactions |
| url | https://doi.org/10.1038/s41598-023-35473-1 |
| work_keys_str_mv | AT hameddouroudgari theatmosphericrelevanceofprimaryalcoholsandimidogenreactions AT hadizarepour theatmosphericrelevanceofprimaryalcoholsandimidogenreactions AT mortezavahedpour theatmosphericrelevanceofprimaryalcoholsandimidogenreactions AT mahdijaberi theatmosphericrelevanceofprimaryalcoholsandimidogenreactions AT mahdizarepour theatmosphericrelevanceofprimaryalcoholsandimidogenreactions AT hameddouroudgari atmosphericrelevanceofprimaryalcoholsandimidogenreactions AT hadizarepour atmosphericrelevanceofprimaryalcoholsandimidogenreactions AT mortezavahedpour atmosphericrelevanceofprimaryalcoholsandimidogenreactions AT mahdijaberi atmosphericrelevanceofprimaryalcoholsandimidogenreactions AT mahdizarepour atmosphericrelevanceofprimaryalcoholsandimidogenreactions |