Quantum Chemical Study on the Corrosion Inhibition of Some Oxadiazoles
Quantum chemical calculations based on DFT method were performed on three nitrogen-bearing heterocyclic compounds used as corrosion inhibitors for the mild steel in acid media to determine the relationship between the molecular structure of inhibitors and inhibition efficiency. The structural parame...
Saved in:
| Main Authors: | , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Wiley
2015-01-01
|
| Series: | Advances in Materials Science and Engineering |
| Online Access: | http://dx.doi.org/10.1155/2015/519606 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1850223826896420864 |
|---|---|
| author | Hong Ju Li Ding Can Sun Jie-jing Chen |
| author_facet | Hong Ju Li Ding Can Sun Jie-jing Chen |
| author_sort | Hong Ju |
| collection | DOAJ |
| description | Quantum chemical calculations based on DFT method were performed on three nitrogen-bearing heterocyclic compounds used as corrosion inhibitors for the mild steel in acid media to determine the relationship between the molecular structure of inhibitors and inhibition efficiency. The structural parameters, such as energy and distribution of highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO), the charge distribution of the studied inhibitors, the absolute electronegativity (χ) values, and the fraction of electrons (ΔN) transfer from inhibitors to mild steel were also calculated and correlated with inhibition efficiencies. The results showed that the inhibition efficiency of inhibitors increased with the increase in energy of HOMO and decrease in energy gap of frontier molecular orbital, and the areas containing N and O atoms are most possible sites for bonding the steel surface by donating electrons to the mild steel. |
| format | Article |
| id | doaj-art-5f01545afa7f496c8546432caea0c6e1 |
| institution | OA Journals |
| issn | 1687-8434 1687-8442 |
| language | English |
| publishDate | 2015-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Advances in Materials Science and Engineering |
| spelling | doaj-art-5f01545afa7f496c8546432caea0c6e12025-08-20T02:05:49ZengWileyAdvances in Materials Science and Engineering1687-84341687-84422015-01-01201510.1155/2015/519606519606Quantum Chemical Study on the Corrosion Inhibition of Some OxadiazolesHong Ju0Li Ding1Can Sun2Jie-jing Chen3College of Mechanical and Electronic Engineering, China University of Petroleum, Qingdao 266580, ChinaCollege of Mechanical and Electronic Engineering, China University of Petroleum, Qingdao 266580, ChinaCollege of Mechanical and Electronic Engineering, China University of Petroleum, Qingdao 266580, ChinaCollege of Mechanical and Electronic Engineering, China University of Petroleum, Qingdao 266580, ChinaQuantum chemical calculations based on DFT method were performed on three nitrogen-bearing heterocyclic compounds used as corrosion inhibitors for the mild steel in acid media to determine the relationship between the molecular structure of inhibitors and inhibition efficiency. The structural parameters, such as energy and distribution of highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO), the charge distribution of the studied inhibitors, the absolute electronegativity (χ) values, and the fraction of electrons (ΔN) transfer from inhibitors to mild steel were also calculated and correlated with inhibition efficiencies. The results showed that the inhibition efficiency of inhibitors increased with the increase in energy of HOMO and decrease in energy gap of frontier molecular orbital, and the areas containing N and O atoms are most possible sites for bonding the steel surface by donating electrons to the mild steel.http://dx.doi.org/10.1155/2015/519606 |
| spellingShingle | Hong Ju Li Ding Can Sun Jie-jing Chen Quantum Chemical Study on the Corrosion Inhibition of Some Oxadiazoles Advances in Materials Science and Engineering |
| title | Quantum Chemical Study on the Corrosion Inhibition of Some Oxadiazoles |
| title_full | Quantum Chemical Study on the Corrosion Inhibition of Some Oxadiazoles |
| title_fullStr | Quantum Chemical Study on the Corrosion Inhibition of Some Oxadiazoles |
| title_full_unstemmed | Quantum Chemical Study on the Corrosion Inhibition of Some Oxadiazoles |
| title_short | Quantum Chemical Study on the Corrosion Inhibition of Some Oxadiazoles |
| title_sort | quantum chemical study on the corrosion inhibition of some oxadiazoles |
| url | http://dx.doi.org/10.1155/2015/519606 |
| work_keys_str_mv | AT hongju quantumchemicalstudyonthecorrosioninhibitionofsomeoxadiazoles AT liding quantumchemicalstudyonthecorrosioninhibitionofsomeoxadiazoles AT cansun quantumchemicalstudyonthecorrosioninhibitionofsomeoxadiazoles AT jiejingchen quantumchemicalstudyonthecorrosioninhibitionofsomeoxadiazoles |