FT-IR, RAMAN, NMR, AND DFT, TD-DFT/B3LYP INVESTIGATIONS OF 1-(BENZYLOXY)UREA
Abstract
The structural, geometric, spectroscopic, and electronic properties of the 1-(benzyloxy)urea (C8H10N2O2) molecule were investigated using experimental and computational methods. The experimental studies were performed via FT-IR, Raman, and NMR spectroscopies for the determination of vibrational and magnetic properties of the title compound. The molecular geometry optimization, vibrational wavenumbers, proton and13C NMR chemical shifts (in DMSO), HOMO-LUMO analyses, and UV-Vis spectral parameters (in DMSO) for the title molecule were computed with the DFT/B3LYP method at the 6-311++G(2d,2p) basis set. The assignments of harmonic vibrational wavenumbers were computed using the VEDA 4 software program in terms of potential energy distribution (PED). The HOMO-LUMO and UV-Vis analyses were used to determine intramolecular charge transfer and electronic transitions in the title molecule. The experimental values of vibrational frequencies and NMR chemical shifts are in a good harmony with the computed values.
About the Authors
N. . Öztürk
Dereli Vocational School, Giresun University
Russian Federation
Russian Federation
H. . Gökce
Vocational School of Health Services, Giresun University
Russian Federation
Russian Federation
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Review
For citations:
Öztürk N., Gökce H. FT-IR, RAMAN, NMR, AND DFT, TD-DFT/B3LYP INVESTIGATIONS OF 1-(BENZYLOXY)UREA. Zhurnal Prikladnoii Spektroskopii. 2019;86(1):155(1)-155(9). (In Russ.)
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