Doymamış asitlerin ozonla sulu çözeltideki tepkimelerinin moleküler modelleme yoluyla incelenmesi
Yükleniyor...
Tarih
2020
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Ege Üniversitesi, Fen Bilimleri Enstitüsü
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
Ozonoliz tepkimesi ozonun doymamış karbon-karbon bağları ile tepkimesi olarak tanımlanır. Bu tepkime gaz fazında veya sulu çözeltide gerçekleşebilir. Organik tepkmelerde yaygın olarak kullanılan bir tepkime türüdür. Ayrıca sulu ortamda kirleticilerin bozundurulması amacı ile de yaygın olarak kullanılmaktadır. Bu çalışmada biyokimyasal açıdan önem taşıyan ve canlı sistemlerde yer alan ve/veya canlılarla doğrudan temas halinde bulunan doymamış asitlerin (akrilik asit, metakrilik asit, maleik asit) konformasyonel analizi Spartan 16 programı kullanarak yapıldı. Bulunan konformerlerin optimizasyonu ve frekans analizi hesaplamaları Gaussian16 yazılımında bulunduğu şekliyle B3LYP/6-311++G(d,p) seviyesinde gerçekleştirildi. Optimize edilmiş doymamış asitlerin tüm konformerlerinin ozon ile olan tepkime mekanizmalarının önce gaz fazında daha sonra sulu çözeltide hesaplamaları yapıldı. Rölatif enerji değerleri hesaplanarak yapıların enerji diyagramları oluşturuldu. Tüm sistemlerin yapıları, elektronik ve termodinamik özellikleri hem eş zamanlı hem basamaklı tepkime mekanizmaları için incelenerek sonuçlar değerlendirildi. Hesaplamalar FenCluster (Ege Üniversitesi Fen Fakültesi) ve TÜBITAK-ULAKBİM Truba kaynakları kullanılarak gerçekleştirilmiştir.
Ozonolysis is described as the reaction of ozone with unsaturated carbon-carbon double bonds. The reaction may take place in gas phase as well as in aqueous phase. It is one of the reactions used in organic synthesis. Additionally, it is one of the reactions used to degrade the pollutants in water environment. In this study, the conformational analysis of unsaturated acids (acrylic acid, methacrylic acid, maleic acid), which are biochemically important and/or directly in contact with living organisms, was performed using the Spartan 16 program. The calculations on optimization and frequency analysis of the conformers were performed at B3LYP/6-311 ++G(d, p) level as implemented in Gaussian16. The reaction mechanisms of all conformers of optimized unsaturated acids with ozone were first calculated in the gas phase and then in aqueous solution. The energy diagrams of the structures were generated by calculating the relative energy values. The structures, electronic and thermodynamical properties of all studied systems investigated by using both concerted and stepwise reaction mechanisms are reported and the results were evaluated. Computer time on FenCluster (Faculty of Science, Ege University) and TÜBİTAK-ULAKBİM Truba Resources is gratefully acknowledged.
Ozonolysis is described as the reaction of ozone with unsaturated carbon-carbon double bonds. The reaction may take place in gas phase as well as in aqueous phase. It is one of the reactions used in organic synthesis. Additionally, it is one of the reactions used to degrade the pollutants in water environment. In this study, the conformational analysis of unsaturated acids (acrylic acid, methacrylic acid, maleic acid), which are biochemically important and/or directly in contact with living organisms, was performed using the Spartan 16 program. The calculations on optimization and frequency analysis of the conformers were performed at B3LYP/6-311 ++G(d, p) level as implemented in Gaussian16. The reaction mechanisms of all conformers of optimized unsaturated acids with ozone were first calculated in the gas phase and then in aqueous solution. The energy diagrams of the structures were generated by calculating the relative energy values. The structures, electronic and thermodynamical properties of all studied systems investigated by using both concerted and stepwise reaction mechanisms are reported and the results were evaluated. Computer time on FenCluster (Faculty of Science, Ege University) and TÜBİTAK-ULAKBİM Truba Resources is gratefully acknowledged.
Açıklama
Anahtar Kelimeler
Ozonoliz, Doymamış Asit, Yoğunluk Fonksiyoneli Teorisi, Gaussian16, Ozonolysis, Unsaturated Acid, Density Functional Theory
