Yıl 2020, Cilt 13 , Sayı 1, Sayfalar 314 - 333 2020-03-20

Siklopentolat Molekülünün Yapısal, Spektroskopik (FT-IR, Raman, NMR ve UV-Vis.) ve Teorik Olarak İncelenmesi
Structural, Spectroscopic (FT-IR, Raman, NMR and UV-Vis.) and Theoretical Investigations of Cyclopentolate

Tuba ÖZDEMİR ÖGE [1] , Halil GÖKÇE [2]


Bu çalışmada siklopentolat molekülünün yapısal ve spektroskopik karakterizasyonları (FT-IR, Laser-Raman, 1H ve 13C NMR ve görünür UV spektrumları) deneysel ve teorik yöntemler kullanılarak incelendi. Molekülün dört adet konformasyon yapısı ve optimize edilmiş moleküler geometrileri incelendi. En kararlı form için molekülün titreşimsel dalga-boyları, 1H ve 13C NMR kimyasal kaymaları, görünür UV (UV-Vis) parametreleri teorik olarak elde edildi ve HOMO-LUMO analizleri DFT/B3LYP yöntemi ile aug-cc-pVDZ temel seti kullanılarak gerçekleştirildi. O45-H46…N23 grubundaki zayıf molekül-içi hidrojen bağ etkileşimi belirlendi. Teorik titreşim mod atamaları VEDA 4 yazılımı kullanılarak potansiyel enerji dağılımı (PED) cinsinden elde edildi. Teorik ve deneysel yöntemlerle elde edilen verilerin birbirleri ile tutarlı oldukları belirlendi.  

In this study, the structural and spectroscopic characterizations (FT-IR, Laser-Raman, 1H and 13C NMR and UV-vis spectra) of cyclopentolate were performed using experimental and theoretical methods. Four conformational structures and optimized molecular geometries of the molecule were examined. The vibrational wavenumbers, proton and carbon-13 NMR chemical shifts, UV-Vis. parameters were theoretically obtained for the most stable form of the molecule and the HOMO-LUMO analyses were performed with DFT/B3LYP method at aug-cc-pVDZ basis set. The weak intra-molecular hydrogen bond interaction in O45-H46…N23 group was determined. The 1H and 13C NMR chemical shifts were experimentally and theoretically investigated. The assignments of theoretical vibrational modes were obtained using VEDA 4 software in terms of potential energy distribution (PED). The theoretically and experimentally obtained data were found to be consistent with each other. 

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Birincil Dil en
Konular Mühendislik
Bölüm Makaleler
Yazarlar

Orcid: 0000-0001-6690-7199
Yazar: Tuba ÖZDEMİR ÖGE (Sorumlu Yazar)
Kurum: BARTIN ÜNİVERSİTESİ
Ülke: Turkey


Orcid: 0000-0003-2258-859X
Yazar: Halil GÖKÇE
Kurum: GİRESUN ÜNİVERSİTESİ
Ülke: Turkey


Tarihler

Yayımlanma Tarihi : 20 Mart 2020

Bibtex @araştırma makalesi { erzifbed632227, journal = {Erzincan Üniversitesi Fen Bilimleri Enstitüsü Dergisi}, issn = {1307-9085}, eissn = {2149-4584}, address = {}, publisher = {Erzincan Üniversitesi}, year = {2020}, volume = {13}, pages = {314 - 333}, doi = {10.18185/erzifbed.632227}, title = {Structural, Spectroscopic (FT-IR, Raman, NMR and UV-Vis.) and Theoretical Investigations of Cyclopentolate}, key = {cite}, author = {ÖZDEMİR ÖGE, Tuba and GÖKÇE, Halil} }
APA ÖZDEMİR ÖGE, T , GÖKÇE, H . (2020). Structural, Spectroscopic (FT-IR, Raman, NMR and UV-Vis.) and Theoretical Investigations of Cyclopentolate. Erzincan Üniversitesi Fen Bilimleri Enstitüsü Dergisi , 13 (1) , 314-333 . DOI: 10.18185/erzifbed.632227
MLA ÖZDEMİR ÖGE, T , GÖKÇE, H . "Structural, Spectroscopic (FT-IR, Raman, NMR and UV-Vis.) and Theoretical Investigations of Cyclopentolate". Erzincan Üniversitesi Fen Bilimleri Enstitüsü Dergisi 13 (2020 ): 314-333 <https://dergipark.org.tr/tr/pub/erzifbed/issue/53239/632227>
Chicago ÖZDEMİR ÖGE, T , GÖKÇE, H . "Structural, Spectroscopic (FT-IR, Raman, NMR and UV-Vis.) and Theoretical Investigations of Cyclopentolate". Erzincan Üniversitesi Fen Bilimleri Enstitüsü Dergisi 13 (2020 ): 314-333
RIS TY - JOUR T1 - Structural, Spectroscopic (FT-IR, Raman, NMR and UV-Vis.) and Theoretical Investigations of Cyclopentolate AU - Tuba ÖZDEMİR ÖGE , Halil GÖKÇE Y1 - 2020 PY - 2020 N1 - doi: 10.18185/erzifbed.632227 DO - 10.18185/erzifbed.632227 T2 - Erzincan Üniversitesi Fen Bilimleri Enstitüsü Dergisi JF - Journal JO - JOR SP - 314 EP - 333 VL - 13 IS - 1 SN - 1307-9085-2149-4584 M3 - doi: 10.18185/erzifbed.632227 UR - https://doi.org/10.18185/erzifbed.632227 Y2 - 2020 ER -
EndNote %0 Erzincan Üniversitesi Fen Bilimleri Enstitüsü Dergisi Structural, Spectroscopic (FT-IR, Raman, NMR and UV-Vis.) and Theoretical Investigations of Cyclopentolate %A Tuba ÖZDEMİR ÖGE , Halil GÖKÇE %T Structural, Spectroscopic (FT-IR, Raman, NMR and UV-Vis.) and Theoretical Investigations of Cyclopentolate %D 2020 %J Erzincan Üniversitesi Fen Bilimleri Enstitüsü Dergisi %P 1307-9085-2149-4584 %V 13 %N 1 %R doi: 10.18185/erzifbed.632227 %U 10.18185/erzifbed.632227
ISNAD ÖZDEMİR ÖGE, Tuba , GÖKÇE, Halil . "Structural, Spectroscopic (FT-IR, Raman, NMR and UV-Vis.) and Theoretical Investigations of Cyclopentolate". Erzincan Üniversitesi Fen Bilimleri Enstitüsü Dergisi 13 / 1 (Mart 2020): 314-333 . https://doi.org/10.18185/erzifbed.632227
AMA ÖZDEMİR ÖGE T , GÖKÇE H . Structural, Spectroscopic (FT-IR, Raman, NMR and UV-Vis.) and Theoretical Investigations of Cyclopentolate. Erzincan Üniversitesi Fen Bilimleri Enstitüsü Dergisi. 2020; 13(1): 314-333.
Vancouver ÖZDEMİR ÖGE T , GÖKÇE H . Structural, Spectroscopic (FT-IR, Raman, NMR and UV-Vis.) and Theoretical Investigations of Cyclopentolate. Erzincan Üniversitesi Fen Bilimleri Enstitüsü Dergisi. 2020; 13(1): 333-314.