Synthesis and giao nmr calculations for two diastereoisomers of 2′-acetyloxy-2′-phenylspiro[indeno[1,2-b]quinoxalin-11, 1′-cyclopropane]

摘要

Two diastereoisomers of 2′-acetyloxy-2′-phenylspiro[indeno[1,2- b]quinoxalin-11,1′-cyclopropane] were synthesized and their ~1H NMR spectra were recorded. Their chemical structures were fully optimized at B3LYP/6-311+G(d,p) level of theory using the Gaussian 03W program package. The ~1H NMR chemical shifts were calculated for geometry-optimized structures of the diastereoisomers with the gauge independent atomic orbital (GIAO) and B3LYP method with the 6-311+G(d,p), 6-311++G(d), 6-31++G(d,p) and 6-31+G(d) basis sets. The computational results were then compared with the experimental values and the structures associated with each spectrum were assigned.