Abstract

Quantum Computational and Vibrational Spectroscopic Analysis on N-((1-(phenylsulfonyl)-3-(phenylthio)-1H-indol-2-yl)methyl)acetamide

Author(s): Srinivasaraghavan R, Seshadri S, Gnanasambandan T, Srinivasan G

The fundamental modes complete vibration analysis and electronic properties of phenyl substituted compound N-((1-(phenylsulfonyl)-3-(phenylthio)-1H-indol-2-yl)methyl)acetamide have been investigated using the experimental spectroscopic techniques and quantum chemical studies. Density Functional Theory (DFT) method, using B3LYP functional, with 6-31G (d, p) and 6-311++G (d, p) basis sets, have been performed for assigning vibrational frequencies of the title compound, which in turn helps to derive useful information about the structure of the chosen compound. The experimentally obtained FTIR and FT Raman spectrum supports the results of theoretically observed ones. Detailed interpretations of the experimental spectra of the molecule along with the theoretical ones are reported based on Potential Energy Distribution (PED). Charge density distribution and site of chemical reactivity of the molecule have been analysed by mapping electron density is surface with Molecular Electrostatic Potential (MEP). The values of Mulliken atomic charges, Highest Occupied Molecular Orbitals-Lowest Lying Unoccupied Molecular Orbitals (HOMO-LUMO) energy gap are calculated. The intramolecular contacts are interpreted using Natural Bond Orbital (NBO) analysis to ascertain the charge distribution. The thermodynamic properties at different temperatures were calculated revealing the correlations between standard heat capacities, entropy and enthalpy changes with temperatures.

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