Journal of Molecular Structure p. 199 - 210 (2017)
Update date:2022-08-29
Topics:
Almutairi, Maha S.
Xavier
Sathish
Ghabbour, Hazem A.
Sebastian
Periandy
Al-Wabli, Reem I.
Attia, Mohamed I.
Methyl 5-methoxy-1H-indole-2-carboxylate (MMIC) was prepared via esterification of commercially available 5-methoxyindole-2-carboxylic acid. The title molecule MMIC was characterised using FT-IR and FT-Raman in the ranges of 4000–500 and 4000–50?cm?1, respectively. The fundamental modes of the vibrations were assigned and the UV–visible spectrum of the MMIC molecule was recorded in the range of 200–400?nm to explore its electronic nature. The HOMO-LUMO energy distribution was calculated and the bonding and anti-bonding structures of the title molecule were studied and analysed using the natural bond orbital (NBO) approach. The reactivity of the MMIC molecule was also investigated and both the positive and negative centres of the molecule were identified using chemical descriptors and molecular electrostatic potential (MEP) analysis. The chemical shifts of the 1H and 13C NMR spectra were noted and the magnetic field environment of the MMIC molecule are discussed. The non-linear optical (NLO) properties of the title molecule were studied based on its calculated values of polarisability and hyperpolarisability. All computations were obtained by DFT methods using the 6-311++G (d,p) basis set.
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