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The theoretical study of the various substitutions effect in the conversion of 3- cyclopropylmethoxy-3-chloro diazirine to various products
1  College of Chemistry, Iran University of Science and Technology, Tehran, 16846-13114, Iran

Abstract: Optimized geometry and the corresponding electronic structure and thermodynamic properties of cyclopropylmethoxychlorocarbene (cpmcc), 3-cyclopropylmethoxy-3- chlorodiazirine and their -N2 and –CO elimination and consequent rearrangement products, cyclopropylmethoxyfluorocarbene (cpmfc), 3-cyclopropylmethoxy-3-fluorodiazirine and its transition state and cyclopropylmethoxyhydrocarbene (cpmhc), 3-cyclopropylmethoxy-3- hydrodiazirine and its transition state have been calculated using ab initio methods DFTB3LYP with 6-311++G** basis set. The effect of substitutions was investigated on thermodynamic properties of conversion of 3-cyclopropylmethoxy-3-chloro (flouro or hydro) diazirine to different products. Also, nuclear magnetic resonance chemical shifts have been calculated for reactant, transition state and product with various substitutions.