M. Shaabanzadeh, H. Hashemi-moghaddam, M. Torbati
Dec 26, 2012
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0
Influential Citations
3
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Journal
Journal of Theoretical and Computational Chemistry
Abstract
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.