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

Abstract

The experimental spectroscopic investigation of Nbenzyloxycarbonyloxy-5-norbornene-2,3-dicarboximide (C17H15NO5) molecule has been done using 1 H and 13 C 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 ( ), chemical softness ( ), chemical potential (μ) and electrophilicity index ( ) 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.

3-[1-(5-Amino-[1,3,4]tiadiazol-2-il)-2-(1H-imidazol-4-il)-etilimino]-2,3-dihidro-indol-2-on Molekülün Teoriksel İncelenmesi

“…Nonlinear optical characteristics (NLO) are computationally predicted using polarizability (α) and hyperpolarizability (β) values [29]. Polarizability defines optical characteristics in organic-based materials.…”

Investigations of Structural Properties, Spectroscopic Aspects, Electronic and Thermodynamic Properties of 3-Benzyl-4-[3-(3-methoxybenzoxy)-benzylidenamino]-4,5-Dihydro-1H-1,2,4-Triazol-5-one with DFT/HF Basis Sets

“…The molecular electrostatic potential (MEP), HOMO and LUMO energies and their 3D plots of this compound were observed both two methods and basis sets (Table 8 and Figure 6). Applying HOMO-LUMO energies, the quantum molecular descriptors such as energy gap (ΔE), electron affinity (A) electronegativity (χ), global softness (σ)/hardness (η), ionization potential (I) were found [39]. The MEP is related to the electronic density and very beneficial descriptor for figuring out sites for electrophilic and nucleophilic reactions.…”