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

Abstract

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.  

Keywords

• Siklopentolat
• Titreşim spektroskopisi
• Görünür UV. Spektrum parametreleri
• HOMO-LUMO analizleri
• NMR kimyasal kaymaları

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

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. 

Keywords

• Cyclopentolate
• Vibrational spectroscopy
• UV-Vis. spectral parameters
• HOMO-LUMO analyses
• NMR chemical shifts

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