Yıl 2018, Cilt 1 , Sayı 2, Sayfalar 62 - 69 2018-12-31

DFT study for some components of olea europae

Başak Doğru Mert [1] , Mehmet Erman Mert [2] , Birgül Yazıcı [3]


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 eco-friendly, 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.

Corrosion, DFT, Olea europae
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Birincil Dil en
Bölüm Makaleler
Yazarlar

Yazar: Başak Doğru Mert (Sorumlu Yazar)
Kurum: ADANA SCIENCE AND TECHNOLOGY UNIVERSITY
Ülke: Turkey


Yazar: Mehmet Erman Mert

Yazar: Birgül Yazıcı
Kurum: CUKUROVA UNIVERSITY
Ülke: Turkey


Tarihler

Yayımlanma Tarihi : 31 Aralık 2018

Bibtex @araştırma makalesi { artibilim489844, journal = {Artıbilim: Adana Bilim ve Teknoloji Üniversitesi Fen Bilimleri Dergisi}, issn = {}, address = {Gültepe Mahallesi, Çatalan Caddesi No:201/5 01250 Sarıçam/ADANA}, publisher = {Adana Alparslan Türkeş Bilim ve Teknoloji Üniversitesi}, year = {2018}, volume = {1}, pages = {62 - 69}, doi = {}, title = {DFT study for some components of olea europae}, key = {cite}, author = {Doğru Mert, Başak and Mert, Mehmet Erman and Yazıcı, Birgül} }
APA 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
MLA Doğru Mert, B , Mert, M , Yazıcı, B . "DFT study for some components of olea europae" . Artıbilim: Adana Bilim ve Teknoloji Üniversitesi Fen Bilimleri Dergisi 1 (2018 ): 62-69 <https://dergipark.org.tr/tr/pub/artibilim/issue/41954/489844>
Chicago Doğru Mert, B , Mert, M , Yazıcı, B . "DFT study for some components of olea europae". Artıbilim: Adana Bilim ve Teknoloji Üniversitesi Fen Bilimleri Dergisi 1 (2018 ): 62-69
RIS TY - JOUR T1 - DFT study for some components of olea europae AU - Başak Doğru Mert , Mehmet Erman Mert , Birgül Yazıcı Y1 - 2018 PY - 2018 N1 - DO - T2 - Artıbilim: Adana Bilim ve Teknoloji Üniversitesi Fen Bilimleri Dergisi JF - Journal JO - JOR SP - 62 EP - 69 VL - 1 IS - 2 SN - - M3 - UR - Y2 - 2018 ER -
EndNote %0 Artıbilim: Adana Bilim ve Teknoloji Üniversitesi Fen Bilimleri Dergisi DFT study for some components of olea europae %A Başak Doğru Mert , Mehmet Erman Mert , Birgül Yazıcı %T DFT study for some components of olea europae %D 2018 %J Artıbilim: Adana Bilim ve Teknoloji Üniversitesi Fen Bilimleri Dergisi %P - %V 1 %N 2 %R %U
ISNAD Doğru Mert, Başak , Mert, Mehmet Erman , Yazıcı, Birgül . "DFT study for some components of olea europae". Artıbilim: Adana Bilim ve Teknoloji Üniversitesi Fen Bilimleri Dergisi 1 / 2 (Aralık 2019): 62-69 .
AMA Doğru Mert B , Mert M , Yazıcı B . DFT study for some components of olea europae. Artıbilim: Adana Bilim ve Teknoloji Üniversitesi Fen Bilimleri Dergisi. 2018; 1(2): 62-69.
Vancouver Doğru Mert B , Mert M , Yazıcı B . DFT study for some components of olea europae. Artıbilim: Adana Bilim ve Teknoloji Üniversitesi Fen Bilimleri Dergisi. 2018; 1(2): 62-69.