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 andUV-vis spectra) of cyclopentolate were performed using experimental and theoretical methods. Fourconformational structures and optimized molecular geometries of the molecule were examined. The vibrationalwavenumbers, proton and carbon-13 NMR chemical shifts, UV-Vis. parameters were theoretically obtained forthe most stable form of the molecule and the HOMO-LUMO analyses were performed with DFT/B3LYPmethod at aug-cc-pVDZ basis set. The weak intra-molecular hydrogen bond interaction in O45-H46…N23group 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 potentialenergy distribution (PED). The theoretically and experimentally obtained data were found to be consistent witheach other.