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

Yıl 2020, Cilt: 13 Sayı: 1, 314 - 333, 20.03.2020

Tuba Özdemir Öge , Halil Gökçe

https://doi.org/10.18185/erzifbed.632227

Öz

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.  

Anahtar Kelimeler

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

Öz

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. 

Anahtar Kelimeler

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

Kaynakça

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