Muhammet Hakkı YILDIRIM, Arzu ÖZEK YILDIRIM

m- ve p-nitro Bromoasetofenon Bileşiklerinin Deneysel (FT‒IR, NMR) ve Teorik Yaklaşımlarla Yapılarının Belirlenmesi

Birbirlerinin yapısal izomerleri olan 2-Bromo-3-nitroasetofenon (I) ve 2-Bromo-4-nitroasetofenon (II) bileşikleri proton/karbon NMR, FT-IR ve yoğunluk fonksiyoneli yöntemleri kullanılarak karakterize edildi. Hesaplamalı yöntemlerle elde edilen en iyileştirilmiş moleküler yapıları ortalama hata kare kökü hesapları ile karşılaştırılarak sübstitüentlerin konumlarının moleküler geometri parametreleri üzerindeki etkileri araştırıldı. Bromoaseton grubu ile halka arasıdaki burulma açısının potansiyel enerji yüzey taraması yapılarak en düşük enerjili şekillenimin 110°’de olduğu belirlendi. Farklı çözücüler içinde sınır moleküler orbital analizleri ile moleküllerin kimyasal reaktiviteleri ve kinetik kararlılıkları araştırıldı. NMR’da yapılan çekirdek atamaları ve IR’de yapılan titreşim atamaları izomerler arasındaki benzerlikleri ortaya çıkardı. Moleküler geometri ve spektrum hesaplamalarında yeterli doğruluk ve hassasiyette olduğunu belirlediğimiz hesaplama seviyesinde, bileşiklerin doğrusal olmayan optik özellikleri teorik olarak hesaplandığında referans bileşiğe göre ortalama kutuplanabilirliklerinin yaklaşık dört kat, toplam yüksek mertebe kutuplanabilirliklerinin yaklaşık beş kat fazla olduğu belirlendi.

Anahtar Kelimeler:

Spektroskopi, YFT, Doğrusal olmayan optik, Moleküler Modelleme

Determination of the Structures of m- and p-nitro Bromoacetophenone Compounds by Experimental (FT‒IR, NMR) and theoretical approaches

2-Bromo-3-nitroacetophenone (I) and 2-Bromo-4-nitroacetophenone (II), which are structural isomers of each other, were characterized using proton/carbon NMR, FT-IR, and density functional methods. The effects of the substituents on the molecular geometry parameters were investigated by comparing the optimized molecular structures obtained by computational methods with root mean square error calculations. The potential energy surface scan of the torsion angle between the bromoacetone group and the ring revealed that the lowest energy conformation is at 110°. The molecules' chemical reactivity and kinetic stability in different solvents were studied using frontier molecular orbital analyses. NMR core assignments and IR vibration assignments revealed similarities between the isomers. At the computational level that we determined to be sufficient in accuracy and precision for molecular geometry and spectrum calculations, it was found that the average polarizability of the compounds are approximately five times, and the total high-level polarizability are approximately four times greater than the reference compound when their nonlinear optical properties are theoretically calculated.

Keywords:

Spectroscopy, DFT, Non-linear optic, Molecular modelling,

Tam Metin

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Bibtex	@araştırma makalesi { jist1280807, journal = {Journal of the Institute of Science and Technology}, eissn = {2536-4618}, address = {}, publisher = {Iğdır Üniversitesi}, year = {2023}, volume = {13}, number = {3}, pages = {1663 - 1675}, doi = {10.21597/jist.1280807}, title = {m- ve p-nitro Bromoasetofenon Bileşiklerinin Deneysel (FT‒IR, NMR) ve Teorik Yaklaşımlarla Yapılarının Belirlenmesi}, key = {cite}, author = {Yıldırım, Muhammet Hakkı and Özek Yıldırım, Arzu} }
APA	Yıldırım, M. H. & Özek Yıldırım, A. (2023). m- ve p-nitro Bromoasetofenon Bileşiklerinin Deneysel (FT‒IR, NMR) ve Teorik Yaklaşımlarla Yapılarının Belirlenmesi . Journal of the Institute of Science and Technology , 13 (3) , 1663-1675 . DOI: 10.21597/jist.1280807
MLA	Yıldırım, M. H. , Özek Yıldırım, A. "m- ve p-nitro Bromoasetofenon Bileşiklerinin Deneysel (FT‒IR, NMR) ve Teorik Yaklaşımlarla Yapılarının Belirlenmesi" . Journal of the Institute of Science and Technology 13 (2023 ): 1663-1675 <
Chicago	Yıldırım, M. H. , Özek Yıldırım, A. "m- ve p-nitro Bromoasetofenon Bileşiklerinin Deneysel (FT‒IR, NMR) ve Teorik Yaklaşımlarla Yapılarının Belirlenmesi". Journal of the Institute of Science and Technology 13 (2023 ): 1663-1675
RIS	TY - JOUR T1 - m- ve p-nitro Bromoasetofenon Bileşiklerinin Deneysel (FT‒IR, NMR) ve Teorik Yaklaşımlarla Yapılarının Belirlenmesi AU - Muhammet HakkıYıldırım, ArzuÖzek Yıldırım Y1 - 2023 PY - 2023 N1 - doi: 10.21597/jist.1280807 DO - 10.21597/jist.1280807 T2 - Journal of the Institute of Science and Technology JF - Journal JO - JOR SP - 1663 EP - 1675 VL - 13 IS - 3 SN - -2536-4618 M3 - doi: 10.21597/jist.1280807 UR - Y2 - 2023 ER -
EndNote	%0 Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi m- ve p-nitro Bromoasetofenon Bileşiklerinin Deneysel (FT‒IR, NMR) ve Teorik Yaklaşımlarla Yapılarının Belirlenmesi %A Muhammet Hakkı Yıldırım , Arzu Özek Yıldırım %T m- ve p-nitro Bromoasetofenon Bileşiklerinin Deneysel (FT‒IR, NMR) ve Teorik Yaklaşımlarla Yapılarının Belirlenmesi %D 2023 %J Journal of the Institute of Science and Technology %P -2536-4618 %V 13 %N 3 %R doi: 10.21597/jist.1280807 %U 10.21597/jist.1280807
ISNAD	Yıldırım, Muhammet Hakkı , Özek Yıldırım, Arzu . "m- ve p-nitro Bromoasetofenon Bileşiklerinin Deneysel (FT‒IR, NMR) ve Teorik Yaklaşımlarla Yapılarının Belirlenmesi". Journal of the Institute of Science and Technology 13 / 3 (Eylül 2023): 1663-1675 .
AMA	Yıldırım M. H. , Özek Yıldırım A. m- ve p-nitro Bromoasetofenon Bileşiklerinin Deneysel (FT‒IR, NMR) ve Teorik Yaklaşımlarla Yapılarının Belirlenmesi. Iğdır Üniv. Fen Bil Enst. Der.. 2023; 13(3): 1663-1675.
Vancouver	Yıldırım M. H. , Özek Yıldırım A. m- ve p-nitro Bromoasetofenon Bileşiklerinin Deneysel (FT‒IR, NMR) ve Teorik Yaklaşımlarla Yapılarının Belirlenmesi. Journal of the Institute of Science and Technology. 2023; 13(3): 1663-1675.
IEEE	M. H. Yıldırım ve A. Özek Yıldırım , "m- ve p-nitro Bromoasetofenon Bileşiklerinin Deneysel (FT‒IR, NMR) ve Teorik Yaklaşımlarla Yapılarının Belirlenmesi", , c. 13, sayı. 3, ss. 1663-1675, Eyl. 2023, doi:10.21597/jist.1280807