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| Content Provider | Springer Nature Link |
|---|---|
| Author | Kazemian, Mohammad Amin Habibi Khorassani, Sayyed Mostafa Ebrahimi, Ali Maghsoodlou, Malek Taher Jahani, Peyman Mohammadzadeh Ghahramaninezhad, Mahbobeh |
| Copyright Year | 2012 |
| Abstract | Stable crystalline phosphorus ylides were obtained in excellent yields from the 1:1:1 addition reaction between triphenylphosphine (TPP) and dialkyl acetylenedicarboxylates, in the presence of NH-acids, such as benzhydrazide. To determine the kinetic parameters of the reactions, they were monitored by UV spectrophotometery. The second order fits were automatically drawn and the values of the second order rate constant (k2) were calculated using standard equations within the program. At the temperature range studied the dependence of the second order rate constant (Ln k2) on reciprocal temperature was compatible with Arrhenius equation. This provided the relevant plots to calculate the activation energy of all reactions. Furthermore, useful information were obtained from studies of the effect of solvent, structure of reactants (different alkyl groups within the dialkyl acetylenedicarboxylates) and also concentration of reactants on the rate of reactions. On the basis of experimental data the proposed mechanism was confirmed according to the obtained results and a steady state approximation and the first step (k2) and third (k3) steps of the reactions were recognized as the rate determining steps, respectively. In addition, three speculative proposed mechanisms were theoretically investigated using quantum mechanical calculation. The results, arising from the second and third speculative mechanisms, were far from the experimental data. Nevertheless, there was a good agreement between the theoretical kinetic data, emerge from the first speculative mechanism, and experimental kinetic data of proposed mechanism. Figure Kinetics and mechanistic study in a synthesis reaction between triphenylphosphine (1) and dialkyl acetylenedicarboxylates (2) in the presence of benzhydrazide (3) Theoretical and Experimental investigation |
| Starting Page | 5075 |
| Ending Page | 5088 |
| Page Count | 14 |
| File Format | |
| ISSN | 16102940 |
| Journal | Journal of Molecular Modeling |
| Volume Number | 18 |
| Issue Number | 12 |
| e-ISSN | 09485023 |
| Language | English |
| Publisher | Springer-Verlag |
| Publisher Date | 2012-07-03 |
| Publisher Place | Berlin, Heidelberg |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Kinetic parameters NH-acid (benzhydrazide) Stable phosphorus ylides Transition state Triphenylphosphine UV spectrophotometery Characterization and Evaluation of Materials Computer Applications in Chemistry Theoretical and Computational Chemistry Molecular Medicine Computer Application in Life Sciences |
| Content Type | Text |
| Resource Type | Article |
| Subject | Organic Chemistry Physical and Theoretical Chemistry Computational Theory and Mathematics Catalysis Inorganic Chemistry Computer Science Applications |
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