Publication Details (including relevant citation information):
Haress, Nadia G, Manimaran, Devarasu, Joe, Isaac Hubert, El-Azzouny, Aida A, Al-Wabli, Reem I, Attia, Mohamed I Journal of Theoretical and Computational Chemistry 2016 15 (5) -
Abstract: Indole derivatives represent an important class of privileged structures. Spectroscopic (Fourier transform infrared (FT-IR), FT-Raman, 1 H and 13 C nuclear magnetic resonance (NMR)) investigations of the indole-bearing title compound, namely 5-methoxy-1-[(5-meth-oxy-1H-indol-2-yl)methyl]-1H-indole (MMIMI) have been carried out. The corresponding data of the MMIMI molecule were analyzed to understand its optimized geometry, and inter/ intra-molecular interactions. The equilibrium geometry, harmonic vibrational wavenumbers, Frontier orbital energy, and natural bond orbital (NBO) analyses have been performed with the help of density functional theory (DFT) with B3LYP/6-311þþG(d,p) level of theory. The vibrational modes have been unequivocally assigned using potential energy distribution analysis. The theoretically predicted wavenumbers have good agreement with the experi-mental values. NBO has con¯rmed the intra-molecular charge transfer interactions. ****– LUMO analysis was carried out to explore charge delocalization on the MMIMI molecule. The immunomodulatory activity of the title molecule was predicted using molecular docking approach.