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

Year 2020, Volume: 13 Issue: 1, 314 - 333, 20.03.2020

Tuba Özdemir Öge , Halil Gökçe

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

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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