Evidences of noncovalent interactions between indole and dichloromethane under different solvent conditions

• Published in: Journal of molecular modeling 2023-08, Vol.29 (8), p.246-246, Article 246
• Main Authors: Al-Otaibi, Jamelah S., Mary, Y. Sheena, Mary, Y. Shyma, Thomas, Renjith
• Format: Article
• Language: English
• Subjects: Characterization and Evaluation of Materials; Chemistry; Chemistry and Materials Science; Complexation; Computer Appl. in Life Sciences; Computer Applications in Chemistry; Density Functional Theory; Dichloromethane; Dilution; Doppler effect; Hydrogen Bonding; Ionization; Mathematical analysis; Methylene Chloride; Molecular dynamics; Molecular Dynamics Simulation; Molecular interactions; Molecular Medicine; Original Paper; Quantum chemistry; Quantum Theory; Red shift; Solvents; Solvents - chemistry; Theoretical and Computational Chemistry
• ISSN: 1610-2940; 0948-5023
• DOI: 10.1007/s00894-023-05623-3

Context Theoretical investigation of indole (IND) and its binary combination with dichloromethane (DC) in various solvents were computed to track the impact of molecular interactions on spectral characteristics. When transitioning from plain drug to complexes, different modes of IND display a substantial shift in peak location. The 3561.26 cm −1 band shows (~15.58 cm −1 ) red shift upon dilution. The geometry in various solvents was calculated using quantum chemical calculation utilizing density functional theory (DFT). The highest ALIE values are located at the indole skeleton and on complexation with DC, and the ring atoms become more electron rich. The atom-centered density matrix propagation (ADMP) molecular dynamic (MD) calculation shows that the geometries optimized through the DFT calculation match the global minima effectively. MD simulations indicate that indole is more stable in water and methanol. Methods DFT studies have been employed to study the interaction between indole and dichloromethane. CAM-B3LYP/6-311++G(d)(6D,7F) level of theory was employed using Gaussian 16 W suite. Quantum topological descriptors were discussed using quantum theory of atoms in molecules (QTAIM) with the help of Multiwfn software. Reduced density gradient (RDG) plot describes the nature of the interaction, while average local ionization energy (ALIE) explained the variation in local ionization energy of the molecular surface before and after complexation.