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DFT study for some components of olea europae

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dc.contributor.author Dogru Mert, Basak
dc.contributor.author Mert, Mehmet Erman
dc.contributor.author Yazici, Birgul
dc.date.accessioned 2019-12-10T13:03:56Z
dc.date.available 2019-12-10T13:03:56Z
dc.date.issued 2018-12
dc.identifier.citation Doğru Mert, B , Mert, M , Yazıcı, B . (2018). DFT study for some components of olea europae. Artıbilim: Adana Bilim ve Teknoloji Üniversitesi Fen Bilimleri Dergisi , 1 (2) , 62-69. Retrieved from https://dergipark.org.tr/tr/pub/artibilim/issue/41954/489844 tr_TR
dc.identifier.issn 2667-808X
dc.identifier.uri http://openaccess.adanabtu.edu.tr:8080/xmlui/handle/123456789/681
dc.identifier.uri https://dergipark.org.tr/tr/pub/artibilim/issue/41954/489844
dc.description.abstract The hazardous effects of corrosion influence not only metals but also environment and human health. Furthermore, cost of corrosion deeply strokes the economics of industrialized nations. In order to combat corrosion, especially in closed-circuit system and metal pickling, the use of organic inhibitor compounds is the most practically and effective method. The risk of organic inhibitors is their waste products may have environmental hazards. Therefore, attention has been focused on “green inhibitors” which are plant and seeds extracts, etc. Because they serve as various sources of naturally synthesized chemical compounds which are ecofriendly, cheap, readily available and renewable sources of materials and can be produced by simple extraction procedures. In this study, adsorption and corrosion inhibition properties of olea europae components which are green inhibitors were investigated theoretically. The molecular optimizations were performed using the Density Functional Theory (DFT) with the Beck’s three parameter exchange functional and the Lee–Yang–Parr non-local correlation functional (B3LYP) with 6-311++G (d, p) basis set of atomic orbitals as implemented in Gaussian 03 program package. The energy of highest occupied molecular orbital (EHOMO), energy of the lowest unoccupied molecular orbital (ELUMO), energy gap (∆E) between LUMO and HOMO, dipole moment, Mulliken charges on the backbone atoms were determined. The optimized molecular structures and HOMO, LUMO surfaces were visualized using Gauss View program package. tr_TR
dc.language.iso en tr_TR
dc.publisher Artıbilim: Adana Science and Technology University Journal of Science / Adana Science and Technology University tr_TR
dc.relation.ispartofseries 2018;Volume: 1 Issue: 2
dc.subject Corrosion tr_TR
dc.subject DFT
dc.subject Olea europae
dc.title DFT study for some components of olea europae tr_TR
dc.type Article tr_TR

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