Spectroscopic and DFT study of (1R,2R,4S)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-en-2-yl cyanide

Proton (1H) and Carbon (13C) Nuclear magnetic resonance and Ultraviolet-Visible spectrum was simulated for (1R*,2R*,4S*)-5-(5,5-Dimethyl-1,3-dioxan-2-yl)-8, 8-dimethoxy-7-oxobicyclo [2.2.2] oct-5en-2-yl Cyanide (DDO). By using Gauge Independent Atomic Orbital method, chemical shifts were generated and compared with its corresponding experimental values DDO. To understand the origin of chemical reactivity and Ultraviolet-Visible spectrum, FMO parameters measured. Non-linear optical parameters were calculated.