Ab initio and density functional theory studies on vibrational spectra of 3-hydroxy-3-(2-methyl-1H-indol-3-yl)indolin-2-one

Add time:08/26/2019    Source:sciencedirect.com

Computational studies have been carried out on 3-hydroxy-3-(2-methyl-1H-indol-3-yl) indolin-2-one (HMI) using both the DFT-B3LYP/6-311+G and HF/6-311+G methods. The optimized geometry of HMI and its bonding parameters as well as IR spectra have been calculated and analyzed. It can be seen that the calculated bond lengths are in good agreement with the reported bond lengths of indole and isatins. The calculated spectra have been compared with the available experimental FT-IR spectra. From vibrational frequency analysis, it can be seen that the vibrational frequencies obtained from B3LYP method are in good agreement with the experiment, when compared to HF method and there is an excellent correlation with the 0.999 regression coefficient between the experimental and calculated vibrations for HMI. The geometrical parameters, non-linear optical properties and thermodynamic properties are calculated and reported.

We also recommend Trading Suppliers and Manufacturers of 2-(2-methyl-1H-indol-3-yl)-2-phenylethanamine (cas 111091-84-0). Pls Click Website Link as below: cas 111091-84-0 suppliers

Prev:The relationship between the chemical structure and thermal conversion temperatures of thermally rearranged (TR) polymers
Next:Short CommunicationAn efficient and practical synthesis of 2-((1H-indol-3-yl)(aryl)methyl)malononitriles under ultrasound irradiation)