TY  - JOUR
T1  - Structural, Spectroscopic (FT-IR, Raman, NMR and UV-Vis.) and Theoretical Investigations of Cyclopentolate
TT  - Siklopentolat Molekülünün Yapısal, Spektroskopik (FT-IR, Raman, NMR ve UV-Vis.) ve Teorik Olarak İncelenmesi
AU  - Özdemir Öge, Tuba
AU  - Gökçe, Halil
PY  - 2020
DA  - March
DO  - 10.18185/erzifbed.632227
JF  - Erzincan University Journal of Science and Technology
PB  - Erzincan Binali Yıldırım Üniversitesi
WT  - DergiPark
SN  - 2149-4584
SP  - 314
EP  - 333
VL  - 13
IS  - 1
LA  - en
AB  - In this study, the structural andspectroscopic characterizations (FT-IR, Laser-Raman, 1Hand 13C NMR and UV-vis spectra) of cyclopentolate were performedusing experimental and theoretical methods. Four conformational structures andoptimized molecular geometries of the molecule were examined. The vibrationalwavenumbers, proton and carbon-13 NMR chemical shifts, UV-Vis. parameters weretheoretically obtained for the most stable form of the molecule and theHOMO-LUMO analyses were performed with DFT/B3LYP method at aug-cc-pVDZ basisset. The weak intra-molecular hydrogen bond interaction in O45-H46…N23 groupwas determined. The 1H and 13C NMR chemical shifts wereexperimentally and theoretically investigated. The assignments of theoreticalvibrational modes were obtained using VEDA 4 software in terms of potentialenergy distribution (PED). The theoretically and experimentally obtained datawere found to be consistent with each other.
KW  - Cyclopentolate
KW  - Vibrational spectroscopy
KW  - UV-Vis. spectral parameters
KW  - HOMO-LUMO analyses
KW  - NMR chemical shifts
N2  - Bu çalışmada siklopentolat molekülünün yapısal vespektroskopik karakterizasyonları (FT-IR, Laser-Raman, 1H ve 13CNMR ve görünür UV spektrumları) deneysel ve teorik yöntemler kullanılarakincelendi. Molekülün dört adet konformasyon yapısı ve optimize edilmişmoleküler geometrileri incelendi. En kararlı form için molekülün titreşimseldalga-boyları, 1H ve 13C NMR kimyasal kaymaları, görünürUV (UV-Vis) parametreleri teorik olarak elde edildi ve HOMO-LUMO analizleriDFT/B3LYP yöntemi ile aug-cc-pVDZ temel seti kullanılarak gerçekleştirildi.O45-H46…N23 grubundaki zayıf molekül-içi hidrojen bağ etkileşimi belirlendi. Teoriktitreşim mod atamaları VEDA 4 yazılımı kullanılarak potansiyel enerji dağılımı(PED) cinsinden elde edildi. Teorik ve deneysel yöntemlerle elde edilenverilerin birbirleri ile tutarlı oldukları belirlendi.
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UR  - https://doi.org/10.18185/erzifbed.632227
L1  - https://dergipark.org.tr/tr/download/article-file/1015419
ER  -