Events The 13th International Electronic Conference on Synthetic Organic Chemistry

Event submissions

Published

This submission belongs to the session g. Computational Chemistry of the event The 13th International Electronic Conference on Synthetic Organic Chemistry

Published date

01 Nov, 2009

Citation

B. Sohrabi, The theoretical study of the various substitutions effect in the conversion of 3- cyclopropylmethoxy-3-chloro diazirine to various products, in Proceedings of The 13th International Electronic Conference on Synthetic Organic Chemistry, 1 November–30 November 2009, MDPI: Basel, Switzerland, doi: 10.3390/ecsoc-13-00241

Facebook

Twitter

The theoretical study of the various substitutions effect in the conversion of 3- cyclopropylmethoxy-3-chloro diazirine to various products

B. Sohrabi ¹

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.

Keywords

A Theoretical Studies on the Methylsulfenylchloride Addition to the Propene

A Mechanistic Study of Hydroxide Anion Addition to Cyclobutane-1,2-dione by Density Functional Theory Calculations