THEORETICAL STUDY ON CORROSION INHIBITION PROPERTIES OF 2-ISOPROPYL-5-METHYLPHENOL
Corrosion inhibitors of 2-isopropyl-5-methylphenol and its derivatives has been elucidated by means of density functional theory at B3LYP/6-31G(d) level of theory. Effect of electron donating and withdrawing groups such as NH2, SH, CHCH2, CH3, OH, CHO, COOH, F and NO2 on the corrosion inhibitor of 2...
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Universitas Sebelas Maret
2016-08-01
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| Series: | Alchemy |
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| Online Access: | https://jurnal.uns.ac.id/index.php?journal=alchemy&page=article&op=view&path[]=710 |
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| author | Saprizal Hadisaputra Saprini Hamdiani Eka Junaidi |
| author_facet | Saprizal Hadisaputra Saprini Hamdiani Eka Junaidi |
| author_sort | Saprizal Hadisaputra |
| collection | DOAJ |
| description | Corrosion inhibitors of 2-isopropyl-5-methylphenol and its derivatives has been elucidated by means of density functional theory at B3LYP/6-31G(d) level of theory. Effect of electron donating and withdrawing groups such as NH2, SH, CHCH2, CH3, OH, CHO, COOH, F and NO2 on the corrosion inhibitor of 2-isopropyl-5-methylphenol derivatives also have been studied. The quantum chemical parameters such as the frontier orbital energies (EHOMO), ionization potential (I), electron affinity (A) and electronegativity (χ) are closely related to the corrosion inhibition efficiency (IE %) of 2-isopropyl-5-methylphenol derivatives. The presence of electron donating groups increase IE % values meanwhile electron with drawing groups reduce IE % values. The enhancement of IE % follows NO2 < CHO < COOH < SH < F < CH3 < CHCH2 < OH < NH2. Electron donating NH2 group gives 96.38 % of IE %, pure 2-isopropyl-5-methylphenol IE % = 82.70 %. In contrast, electron withdrawing NO2 group gives IE % only 68.66 %. This theoretical study would have a significantly contribution for accelerating corrosion inhibitor experimental to gain optimum results. |
| format | Article |
| id | doaj-art-2dbe5f607d51466eaaea0ab7e606498e |
| institution | DOAJ |
| issn | 1412-4092 2443-4183 |
| language | English |
| publishDate | 2016-08-01 |
| publisher | Universitas Sebelas Maret |
| record_format | Article |
| series | Alchemy |
| spelling | doaj-art-2dbe5f607d51466eaaea0ab7e606498e2025-08-20T02:58:08ZengUniversitas Sebelas MaretAlchemy1412-40922443-41832016-08-0111210211010.20961/alchemy.v11i2.710THEORETICAL STUDY ON CORROSION INHIBITION PROPERTIES OF 2-ISOPROPYL-5-METHYLPHENOLSaprizal Hadisaputra0Saprini Hamdiani1Eka Junaidi2Program Studi Kimia, FMIPA, Universitas Mataram, Jalan Majapahit 62, Mataram 83251 IndonesiaProgram Studi Kimia, FMIPA, Universitas Mataram, Jalan Majapahit 62, Mataram 83251 IndonesiaProgram Studi Kimia, FMIPA, Universitas Mataram, Jalan Majapahit 62, Mataram 83251 IndonesiaCorrosion inhibitors of 2-isopropyl-5-methylphenol and its derivatives has been elucidated by means of density functional theory at B3LYP/6-31G(d) level of theory. Effect of electron donating and withdrawing groups such as NH2, SH, CHCH2, CH3, OH, CHO, COOH, F and NO2 on the corrosion inhibitor of 2-isopropyl-5-methylphenol derivatives also have been studied. The quantum chemical parameters such as the frontier orbital energies (EHOMO), ionization potential (I), electron affinity (A) and electronegativity (χ) are closely related to the corrosion inhibition efficiency (IE %) of 2-isopropyl-5-methylphenol derivatives. The presence of electron donating groups increase IE % values meanwhile electron with drawing groups reduce IE % values. The enhancement of IE % follows NO2 < CHO < COOH < SH < F < CH3 < CHCH2 < OH < NH2. Electron donating NH2 group gives 96.38 % of IE %, pure 2-isopropyl-5-methylphenol IE % = 82.70 %. In contrast, electron withdrawing NO2 group gives IE % only 68.66 %. This theoretical study would have a significantly contribution for accelerating corrosion inhibitor experimental to gain optimum results.https://jurnal.uns.ac.id/index.php?journal=alchemy&page=article&op=view&path[]=710corrosion inhibitorsDFTisopropylmethyl phenol |
| spellingShingle | Saprizal Hadisaputra Saprini Hamdiani Eka Junaidi THEORETICAL STUDY ON CORROSION INHIBITION PROPERTIES OF 2-ISOPROPYL-5-METHYLPHENOL Alchemy corrosion inhibitors DFT isopropyl methyl phenol |
| title | THEORETICAL STUDY ON CORROSION INHIBITION PROPERTIES OF 2-ISOPROPYL-5-METHYLPHENOL |
| title_full | THEORETICAL STUDY ON CORROSION INHIBITION PROPERTIES OF 2-ISOPROPYL-5-METHYLPHENOL |
| title_fullStr | THEORETICAL STUDY ON CORROSION INHIBITION PROPERTIES OF 2-ISOPROPYL-5-METHYLPHENOL |
| title_full_unstemmed | THEORETICAL STUDY ON CORROSION INHIBITION PROPERTIES OF 2-ISOPROPYL-5-METHYLPHENOL |
| title_short | THEORETICAL STUDY ON CORROSION INHIBITION PROPERTIES OF 2-ISOPROPYL-5-METHYLPHENOL |
| title_sort | theoretical study on corrosion inhibition properties of 2 isopropyl 5 methylphenol |
| topic | corrosion inhibitors DFT isopropyl methyl phenol |
| url | https://jurnal.uns.ac.id/index.php?journal=alchemy&page=article&op=view&path[]=710 |
| work_keys_str_mv | AT saprizalhadisaputra theoreticalstudyoncorrosioninhibitionpropertiesof2isopropyl5methylphenol AT saprinihamdiani theoreticalstudyoncorrosioninhibitionpropertiesof2isopropyl5methylphenol AT ekajunaidi theoreticalstudyoncorrosioninhibitionpropertiesof2isopropyl5methylphenol |