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Journals / Erzincan Üniversitesi Fen Bilimleri Enstitüsü Dergisi / 2020 / Cilt: 13 - Sayı: 1

Structural, Spectroscopic (FT-IR, Raman, NMR and UV-Vis.) and Theoretical Investigations of Cyclopentolate

Siklopentolat Molekülünün Yapısal, Spektroskopik (FT-IR, Raman, NMR ve UV-Vis.) ve Teorik Olarak İncelenmesi

Tuba ÖZDEMİR ÖGE
Halil GÖKÇE
Pages
314–333
Publication Date
2020-03-20
DOI
—
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AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

The theoretically and experimentally obtained data were found to be consistent with each other.

📌 3 Key Takeaways

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Objective & Hypothesis: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.
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Key Findings & Data: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.
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Conclusion & Impact:The theoretically and experimentally obtained data were found to be consistent with each other.
🔬Design:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:Siklopentolat · Titreşim spektroskopisi · Görünür UV. Spektrum parametreleri

Abstract

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.

Özet

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.

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Cite This Article

ÖGE, T. Ö., GÖKÇE, H. (2020). Structural, Spectroscopic (FT-IR, Raman, NMR and UV-Vis.) and Theoretical Investigations of Cyclopentolate. Erzincan Üniversitesi Fen Bilimleri Enstitüsü Dergisi, Cilt: 13 - Sayı: 1, 314–333. https://ajindex.com/articles/234138

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