Experimental and Theoretical Spectroscopic Analysis on N-((1-(phenylsulfonyl)-1H-indol-3-Yl)methyl)acetamide

In this work, The structural characteristics and vibrational spectroscopic analysis were carried out by quantum chemical methods with the hybrid exchange-correlation functional B3LYP using 6-31G (d, p) and 6-311++G (d, p) basis sets in order to investigate the fundamental modes of vibrational analysis and electronic properties of phenyl substituted compound N-((1-(phenylsulfonyl)-1H-indol-3-yl)methyl)acetamide. Density Functional Theory (DFT) method, using B3LYP functional, with 6-31G (d, p) and 6-311++G (d, p) basis sets, which in turn creates a platform to study 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). The total dipole moment, static total and anisotropy of polarisability and static first hyperpolarisability values were calculated. The FMOs, molecular electrostatic potential, global reactivity descriptors were also calculated and discussed. Molecular electrostatic potential and frontier molecular orbitals were constructed to understand the electronic properties. 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.