Structural and spectroscopic investigation of 7-bromoisatin compound using quantum chemical and experimental methods

In this study, experimental and theoretical data of 7-bromoisatin have investigated and structural analysis, frequency analysis, charge analysis and geometric analysis and hydrogen bonding on frequencies have researched. Infrared spectrum of the molecule was recorded between 400 and 4000 cm-1 on Bruker FT-IR spectrometer with a resolution of 2,0 cm-1 at room temperature. FT-Raman spectrum was obtained using NXR FT-Raman spectrometer with 1064 nm laser having 4,0 cm-1 resolutions in spectral region of 2000-3500 cm-1. Calculations have been performed with the Gaussian 09 program using Density Functional Theoretical (DFT) method with Becke3LeeYangPar (B3LYP) function. 6-311++G(d,p) basis set was used. Bond length, bond angle and vibrational frequencies which driven from calculations was compared with experimental results. Hydrogen bonding interactions of complexes which made by using 7-bromoisatin and water molecules were calculated and compared with similar structures in literature. In consequence of this compares; physical, chemical an intermolecular interactions of molecule was inspected. In this study, it can be seen good agreement between experimental and theoretical results.