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Structural and Spectroscopic Analysis of Indole-3-Carbinol by First Principle Calculations

Pathaka SK, Prasada O and Sinha L

Present work aims at identifying the conformational, spectroscopic profile and non-linear optical properties of Indole-3-carbinol compound by means of experimental and computational methods. To achieve this vivid and holistic view of the structural profile of Indole-3-carbinol compound, a complete conformational search using 3D potential energy scan has been obtained by varying selected dihedral angles. To ascertain the existence of two conformers of Indole-3-carbinol theoretical IR and Raman spectra have been calculated at different functionals and basis sets and compared with experimental Fourier-transform infrared (FT-IR) and FT-Raman spectra. Precise normal coordinate analysis has been performed and detailed interpretations of the vibrational spectrum of the molecule have been made, based on the calculated potential energy distribution (PED). The molecular properties like Dipole moment, polarizability and first static hyperpolarizability have been computed. UV spectrum of the title compound has also been calculated and compared with the experimental spectra in different medium. A good agreement between theoretical and experimental values has been observed.