Molecular simulation study of 1,5-diphenylcarbazide self-assembled monolayers on a copper surface
In this study, the adsorption process of 1,5- diphenylcarbazide (DPC) self-assembled monolayers on a copper surface was investigated by using molecular mechanics. The results indicated that the interaction of the α-electrons in the -NH-NH- group and the π-electrons in the phenyl ring could lead to s...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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Serbian Chemical Society
2007-01-01
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| Series: | Journal of the Serbian Chemical Society |
| Subjects: | |
| Online Access: | http://www.doiserbia.nb.rs/img/doi/0352-5139/2007/0352-51390705475L.pdf |
| _version_ | 1819280623033909248 |
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| author | Liu Guangzeng Chen Shenhao Hongfang Ma Liu Xiuyu |
| author_facet | Liu Guangzeng Chen Shenhao Hongfang Ma Liu Xiuyu |
| author_sort | Liu Guangzeng |
| collection | DOAJ |
| description | In this study, the adsorption process of 1,5- diphenylcarbazide (DPC) self-assembled monolayers on a copper surface was investigated by using molecular mechanics. The results indicated that the interaction of the α-electrons in the -NH-NH- group and the π-electrons in the phenyl ring could lead to strong adsorption of the highly symmetric DPC molecules on a copper surface. The synergy effect of the phenyl ring and the -NH-NH- group made the whole DPC molecule lay in parallel orientation on a copper surface when the coverage was low. However, at high coverage, the phenyl ring was slightly tilted because of the repulsion of the DPC molecules, while the -NH-NH- groups remained parallel to the copper surface. |
| first_indexed | 2024-12-24T00:46:44Z |
| format | Article |
| id | doaj.art-a9e2994d16a741b7b2f1973027eb6ba9 |
| institution | Directory Open Access Journal |
| issn | 0352-5139 1820-7421 |
| language | English |
| last_indexed | 2024-12-24T00:46:44Z |
| publishDate | 2007-01-01 |
| publisher | Serbian Chemical Society |
| record_format | Article |
| series | Journal of the Serbian Chemical Society |
| spelling | doaj.art-a9e2994d16a741b7b2f1973027eb6ba92022-12-21T17:23:47ZengSerbian Chemical SocietyJournal of the Serbian Chemical Society0352-51391820-74212007-01-0172547548410.2298/JSC0705475L0352-51390705475LMolecular simulation study of 1,5-diphenylcarbazide self-assembled monolayers on a copper surfaceLiu Guangzeng0Chen Shenhao1Hongfang Ma2Liu Xiuyu3Department of Chemistry, Shandong University, Jinan, ChinaDepartment of Chemistry, Shandong University, Jinan, China + State Key Laboratory for Corrosion and Protection, Shenyang, ChinaDepartment of Chemistry, Shandong University, Jinan, ChinaDepartment of Chemistry, Shandong University, Jinan, ChinaIn this study, the adsorption process of 1,5- diphenylcarbazide (DPC) self-assembled monolayers on a copper surface was investigated by using molecular mechanics. The results indicated that the interaction of the α-electrons in the -NH-NH- group and the π-electrons in the phenyl ring could lead to strong adsorption of the highly symmetric DPC molecules on a copper surface. The synergy effect of the phenyl ring and the -NH-NH- group made the whole DPC molecule lay in parallel orientation on a copper surface when the coverage was low. However, at high coverage, the phenyl ring was slightly tilted because of the repulsion of the DPC molecules, while the -NH-NH- groups remained parallel to the copper surface.http://www.doiserbia.nb.rs/img/doi/0352-5139/2007/0352-51390705475L.pdfself-assembled monolayers (sams) 15-diphenylcarbazidecoppermolecularmechanics |
| spellingShingle | Liu Guangzeng Chen Shenhao Hongfang Ma Liu Xiuyu Molecular simulation study of 1,5-diphenylcarbazide self-assembled monolayers on a copper surface Journal of the Serbian Chemical Society self-assembled monolayers (sams) 1 5-diphenylcarbazide copper molecularmechanics |
| title | Molecular simulation study of 1,5-diphenylcarbazide self-assembled monolayers on a copper surface |
| title_full | Molecular simulation study of 1,5-diphenylcarbazide self-assembled monolayers on a copper surface |
| title_fullStr | Molecular simulation study of 1,5-diphenylcarbazide self-assembled monolayers on a copper surface |
| title_full_unstemmed | Molecular simulation study of 1,5-diphenylcarbazide self-assembled monolayers on a copper surface |
| title_short | Molecular simulation study of 1,5-diphenylcarbazide self-assembled monolayers on a copper surface |
| title_sort | molecular simulation study of 1 5 diphenylcarbazide self assembled monolayers on a copper surface |
| topic | self-assembled monolayers (sams) 1 5-diphenylcarbazide copper molecularmechanics |
| url | http://www.doiserbia.nb.rs/img/doi/0352-5139/2007/0352-51390705475L.pdf |
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