Synthesis, spectroscopic and structural study of trans- and cis-(±)-3-phenyl-4-(pyrrolidine-1-carbonyl)-isochroman-1-ones

Synthesis, spectroscopic and structural study of trans- and cis-(±)-3-phenyl-4-(pyrrolidine-1-carbonyl)-isochroman-1-ones is performed in order to obtain the correlation between the crystal structure and spectroscopic properties of both isomers in solid-state. The methods such as single crystal X-ray diffraction, conventional and linear-polarized IR-spectroscopy, UV-spectroscopy, mass spectrometry, 1H and 13C NMR are employed. Quantum chemical ab initio and DFT calculations are performed, to support the experimental data for the electronic structure and optical properties.