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Updated: May 14, 2026

Spatial Separation of Molecular Conformers and Clusters
Published on: January 9, 2014
Molecular structural, non-linear optical, second order perturbation and Fukui studies of Indole-3-Aldehyde using
S Muthu1, J Uma Maheswari, Tom Sundius
1Department of Physics, Sri Venkateswara College of Engineering, Pennalur, Tamil Nadu, India.
Abstract:
Indole-3-Aldehyde is a new organic non-linear material having good second harmonic generation. The optimized molecular geometry, harmonic vibrational frequencies, infrared intensities of Indole-3-Aldehyde (I3A, C9H7NO) in the ground state were carried out by using density functional theory (B3LYP) method with 6-31G(d,p) basis set. A detailed interpretation of the infrared spectrum of Indole-3-Aldehyde is reported. The vibrational frequencies are calculated and compared with experimental FT-IR spectra. The theoretical spectrograms of FT-IR of the title compound have been constructed in addition, theoretical information like ONIOM, potential energy surface, NBO, and Fukui function are also calculated. Unambiguous vibrational assignment of all the fundamentals was made using the potential energy distribution.
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