Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5418622 | Journal of Molecular Structure: THEOCHEM | 2008 | 9 Pages |
Abstract
Ab initio investigations of the protonation of the aziridine and the para-X-phenylaziridine (XÂ =Â NO2, H and MeO) are carried out at the MP2 level of theory with the 6-31Gâ basis set. In gas phase the phenylaziridine is found to have a greater proton affinity than the aziridine. When the solvent effects are taken into account, a reverse behavior is observed in agreement with the experimental data. In addition, our calculations show that the electronic effects are transmitted through the phenyl cycle; a Ï-donor substituent located at the para position of the phenyl increases the proton affinity of the para-X-phenylaziridine. Conversely, a Ï-acceptor substituent decreases the proton affinity of the para-X-phenylaziridine.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
R. Hadjadj-Aoul, A. Bouyacoub, A. Krallafa, F. Volatron,