Structural, Spectroscopic (FT-IR, Raman and NMR), Non-linear Optical (NLO), HOMO-LUMO and Theoretical (DFT/CAM-B3LYP) Analyses of N-Benzyloxycarbonyloxy-5-Norbornene-2,3-Dicarboximide Molecule

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The experimental spectroscopic investigation of N-benzyloxycarbonyloxy-5-norbornene-2,3-dicarboximide (C17H15NO5) molecule has been done using 1H and 13C NMR chemical shifts, FT-IR and Raman spectroscopies. Conformational forms have been determined depending on orientation of N-benzyloxycarbonyloxy and 5-norbornene-2,3-dicarboximide (NDI) groups of the title compound. The structural geometric optimizations, vibrational wavenumbers, NMR chemical shifts (in vacuum and chloroform) and HOMO-LUMO analyses for all conformers of the title molecule have been done with DFT/CAM-B3LYP method at the 6-311++G(d,p) basis set. Additionally, based on the calculated HOMO and LUMO energy values, some molecular properties such as ionization potential (I), electron affinity (A), electronegativity (χ), chemical hardness (h), chemical softness (z), chemical potential (μ) and electrophilicity index (w) parameters are determined for all conformers. The non-linear optical (NLO) properties have been studied for the title molecule. We can say that the experimental spectral data are in accordance with calculated values.

Anahtar kelimeler

N-benzyloxycarbonyloxy-5-norbornene-2,3-dicarboximide; Vibrational spectroscopy; 1H and 13C NMR chemical shifts; Non-linear optical analyses; DFT/CAM-B3LYP

Tam metin:




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