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International Journal for Research Trends and Innovation
International Peer Reviewed & Refereed Journals, Open Access Journal
ISSN Approved Journal No: 2456-3315 | Impact factor: 8.14 | ESTD Year: 2016
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Impact Factor : 8.14
Issue per Year : 12
Volume Published : 10
Issue Published : 115
Article Submitted : 19426
Article Published : 8037
Total Authors : 21236
Total Reviewer : 766
Total Countries : 144
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| Paper Title: | Computational Investigations on Curcumin and Demethoxycurcumin as Corrosion Inhibitors: a Comparative Analysis |
| Authors Name: | V Kavitha , N Gunavathy |
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| Author Reg. ID: |
IJRTI_170029
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| Published Paper Id: | IJRTI1703005 |
| Published In: | Volume 2 Issue 3, March-2017 |
| DOI: | |
| Abstract: | Inhibition performance and adsorption behaviour of Curcumin and Demethoxycurcumin on metals were studied by quantum chemical calculations – a method very valuable in determining molecular structure and to study reactivity of compounds. Quantum chemical methods have become common practice to carry out virtual determinations in corrosion inhibition studies. Quantum chemical parameters such as highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO) energy levels, HOMO–LUMO energy gap and electronic density are virtually identified. Structure and activity of compounds, including those not yet synthesized, can be readily screened, employing computational methodology with help of set of mathematical equations that are capable of representing accurately the chemical phenomenon under study. Present study elucidates inhibition efficiency of curcumin and its derivative. Research was performed using quantum chemical calculations by means of MOPAC 2016 with PM7 method to find correlation between molecular structure of compound and its behaviour as corrosion inhibitors. Results showed that compounds inhibit corrosion of metals significantly. |
| Keywords: | Quantum chemical parameters, Curcumin, MOPAC, corrosion inhibitors, Demethoxycurcumin |
| Cite Article: | "Computational Investigations on Curcumin and Demethoxycurcumin as Corrosion Inhibitors: a Comparative Analysis", International Journal of Science & Engineering Development Research (www.ijrti.org), ISSN:2455-2631, Vol.2, Issue 3, page no.18 - 24, March-2017, Available :http://www.ijrti.org/papers/IJRTI1703005.pdf |
| Downloads: | 000205168 |
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2456-3315 | IMPACT FACTOR: 8.14 Calculated By Google Scholar| ESTD YEAR: 2016 An International Scholarly Open Access Journal, Peer-Reviewed, Refereed Journal Impact Factor 8.14 Calculate by Google Scholar and Semantic Scholar | AI-Powered Research Tool, Multidisciplinary, Monthly, Multilanguage Journal Indexing in All Major Database & Metadata, Citation Generator |
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Published Paper ID: IJRTI1703005
Registration ID:170029
Published In: Volume 2 Issue 3, March-2017
DOI (Digital Object Identifier):
Page No: 18 - 24 Country: coimbatore, Tamilnadu, india Research Area: Chemistry Publisher : IJ Publication Published Paper URL : https://www.ijrti.org/viewpaperforall?paper=IJRTI1703005 Published Paper PDF: https://www.ijrti.org/papers/IJRTI1703005 |
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ISSN: 2456-3315
Impact Factor: 8.14 and ISSN APPROVED,
Journal Starting Year (ESTD) : 2016
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