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Dergiler / Erzincan Üniversitesi Fen Bilimleri Enstitüsü Dergisi / 2026 / Cilt: 13 Sayı: 1

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 Özdemir Öge(BARTIN ÜNİVERSİTESİ)0000-0001-6690-7199
Halil Gökçe(GİRESUN ÜNİVERSİTESİ)0000-0003-2258-859X
Sayfa
314–333
Yayın Tarihi
2020-03-20
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⚡ TL;DR(1 Cümlede Hızlı Çıkarım)

Teorik ve deneysel yöntemlerle elde edilen verilerin birbirleri ile tutarlı oldukları belirlendi.

📌 3 Maddede Bu Makale

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Amaç & Hipotez:Bu çalışmada siklopentolat molekülünün yapısal ve spektroskopik karakterizasyonları (FT-IR, Laser-Raman, 1 H ve 13 C NMR ve görünür UV spektrumları) deneysel ve teorik yöntemler kullanılarak incelendi.
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Temel Bulgular & Veri:En kararlı form için molekülün titreşimsel dalga-boyları, 1 H ve 13 C 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.
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Sonuç & Katkı:Teorik ve deneysel yöntemlerle elde edilen verilerin birbirleri ile tutarlı oldukları belirlendi.
🔬Tür:Araştırma Makalesi
📍Kapsam:Genişletilmiş Akademik Örneklem
⚙️Değişkenler:Siklopentolat · Titreşim spektroskopisi · Görünür UV. Spektrum parametreleri

Özet

Bu çalışmada siklopentolat molekülünün yapısal ve spektroskopik karakterizasyonları (FT-IR, Laser-Raman, 1 H ve 13 C 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, 1 H ve 13 C 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.

Abstract

In this study, the structural and spectroscopic characterizations ( FT-IR, Laser-Raman, 1 H and 13 C 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 1 H and 13 C 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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Bu Makaleye Atıf Yap

Öge, T. Ö., Gökçe, H. (2020). Siklopentolat Molekülünün Yapısal, Spektroskopik (FT-IR, Raman, NMR ve UV-Vis.) ve Teorik Olarak İncelenmesi. Erzincan Üniversitesi Fen Bilimleri Enstitüsü Dergisi, Cilt: 13 Sayı: 1, 314–333. https://doi.org/10.18185/erzifbed.632227

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