Research Article
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Synthesis, spectral characterization, theoretical analysis and antioxidant activities of aldol derivative isophorone structures

Year 2017, Volume: 19 Issue: 3, 89 - 104, 07.12.2017
https://doi.org/10.25092/baunfbed.363772

Abstract

In
this study, the structural properties of isophorone derivatives with
π-conjugation obtained by aldol reactions have characterized by spectral
analyses such as FT-IR, 1H-NMR, and 13C-NMR.  The compounds have optimized using Density
Functional Theory (DFT/B3LYP) method with 6-311G(d,p) basis set in the ground
state and the geometric parameters have compared with the results obtained by
X-ray Single Crystal diffraction technique. 
Also, the spectral results have examined along with calculated
vibrational frequencies, 1H-NMR, 13C-NMR chemical shift
values. To get information about the chemical stability of the compounds, some
of the structure parameters (ionization potential, electron affinity, electronegativity,
chemical hardness-softness, etc.) have been studied at the same theoretical
level.
Also, NLO properties and antioxidant
activities of the compounds have investigated by using DPPH free radical
scavenging, reducing power and metal chelating methods.
Spectral and
theoretical results are compatible with each other.

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Aldol türevi izoforan yapılarının sentezi, spektral karakterizasyonu, teorik analizi ve antioksidan aktiviteleri

Year 2017, Volume: 19 Issue: 3, 89 - 104, 07.12.2017
https://doi.org/10.25092/baunfbed.363772

Abstract

Bu çalışmada, aldol tepkimeleri ile elde edilen π konjugasyonuna sahip
izoforan türevlerinin yapısal özellikleri
FT-IR,
1H-NMR ve 13C-NMR gibi spektral analizler ile karakterize
edilmiştir. Yoğunluk Fonksiyoneli Teorisi (YFT/B3LYP) kullanılarak 6-311G(d,p)
baz seti ile taban durumunda optimize edilmiş ve geometrik parametreleri,
X-ışını Tek Kristal difraksiyon yöntemi ile gerçekleştirilen kristal yapı
analizinin sonuçları ile karşılaştırılmıştır. Ayrıca spektral sonuçlar, teorik
olarak hesaplanan titreşim frekansları, 1H-NMR ve 13C-NMR kimyasal kayma
değerleri ile birlikte incelenmiştir. 
Bileşiklerin kimyasal kararlılığı hakkında bilgi sahibi olabilmek için
bir takım yapı parametreleri (iyonlaşma potansiyeli, elektron ilgisi,  elektronegatiflik, kimyasal
sertlik-yumuşaklık, v.b.) kuramsal düzeyde incelenmiştir. Bileşiklerin NLO
özellikleri ve antioksidan aktiviteleri; DPPH serbest radikal giderme,
indirgeme gücü ve metal şelatlama metotları kullanılarak incelenmiştir.  Spektral ve kuramsal sonuçlar birbiriyle
uyumludur. 

References

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There are 67 citations in total.

Details

Primary Language English
Subjects Engineering
Journal Section Research Articles
Authors

Serpil Eryılmaz

Melek Gül

Ersin İnkaya This is me

Publication Date December 7, 2017
Submission Date August 20, 2017
Published in Issue Year 2017 Volume: 19 Issue: 3

Cite

APA Eryılmaz, S., Gül, M., & İnkaya, E. (2017). Synthesis, spectral characterization, theoretical analysis and antioxidant activities of aldol derivative isophorone structures. Balıkesir Üniversitesi Fen Bilimleri Enstitüsü Dergisi, 19(3), 89-104. https://doi.org/10.25092/baunfbed.363772
AMA Eryılmaz S, Gül M, İnkaya E. Synthesis, spectral characterization, theoretical analysis and antioxidant activities of aldol derivative isophorone structures. BAUN Fen. Bil. Enst. Dergisi. December 2017;19(3):89-104. doi:10.25092/baunfbed.363772
Chicago Eryılmaz, Serpil, Melek Gül, and Ersin İnkaya. “Synthesis, Spectral Characterization, Theoretical Analysis and Antioxidant Activities of Aldol Derivative Isophorone Structures”. Balıkesir Üniversitesi Fen Bilimleri Enstitüsü Dergisi 19, no. 3 (December 2017): 89-104. https://doi.org/10.25092/baunfbed.363772.
EndNote Eryılmaz S, Gül M, İnkaya E (December 1, 2017) Synthesis, spectral characterization, theoretical analysis and antioxidant activities of aldol derivative isophorone structures. Balıkesir Üniversitesi Fen Bilimleri Enstitüsü Dergisi 19 3 89–104.
IEEE S. Eryılmaz, M. Gül, and E. İnkaya, “Synthesis, spectral characterization, theoretical analysis and antioxidant activities of aldol derivative isophorone structures”, BAUN Fen. Bil. Enst. Dergisi, vol. 19, no. 3, pp. 89–104, 2017, doi: 10.25092/baunfbed.363772.
ISNAD Eryılmaz, Serpil et al. “Synthesis, Spectral Characterization, Theoretical Analysis and Antioxidant Activities of Aldol Derivative Isophorone Structures”. Balıkesir Üniversitesi Fen Bilimleri Enstitüsü Dergisi 19/3 (December 2017), 89-104. https://doi.org/10.25092/baunfbed.363772.
JAMA Eryılmaz S, Gül M, İnkaya E. Synthesis, spectral characterization, theoretical analysis and antioxidant activities of aldol derivative isophorone structures. BAUN Fen. Bil. Enst. Dergisi. 2017;19:89–104.
MLA Eryılmaz, Serpil et al. “Synthesis, Spectral Characterization, Theoretical Analysis and Antioxidant Activities of Aldol Derivative Isophorone Structures”. Balıkesir Üniversitesi Fen Bilimleri Enstitüsü Dergisi, vol. 19, no. 3, 2017, pp. 89-104, doi:10.25092/baunfbed.363772.
Vancouver Eryılmaz S, Gül M, İnkaya E. Synthesis, spectral characterization, theoretical analysis and antioxidant activities of aldol derivative isophorone structures. BAUN Fen. Bil. Enst. Dergisi. 2017;19(3):89-104.