Theoretical study of solvent effects on 1, 3-dipolar cycloaddition reaction
Joint Authors
Hasan, Muhammad Q.
Sami, Hibah N.
al-Qazzaz, Abd al-Khaliq S.
Source
Journal of Babylon University : Journal of Applied and Pure Sciences
Issue
Vol. 27, Issue 5 (31 Dec. 2019), pp.88-101, 14 p.
Publisher
Publication Date
2019-12-31
Country of Publication
Iraq
No. of Pages
14
Main Subjects
Engineering & Technology Sciences (Multidisciplinary)
Abstract EN
In the present study the regression analysis of the rate constant k 15with solvent parameters, for two sets of 1,3-dipolarcycloaddition reactions were done.
The first was the reaction azomethine 1 with cyclooctyne 2, ynamine 3 and dimethyl acetylenecarboxylate (4) in different nonprotic solvents.
The second were the reactions of the nitrones 5 and 6 with dipolarophile 7.
Semiempirical calculations (PM3) were done for the reactants.
The resulting quantum descriptors HOMO-LUMO and the transition state quantum descriptors (LUMOdipolarophile - HOMOdipole (HdL) and LUMOdipole – HOMOdipolarophile (LdH)) were plotted against solvent parameters, in order to obtain predictive computational models.
Good to excellent correlations were obtained for these reactions.
The multiparameteric models obtained were corrected for collinearity by using Ridge regression.
American Psychological Association (APA)
al-Qazzaz, Abd al-Khaliq S.& Hasan, Muhammad Q.& Sami, Hibah N.. 2019. Theoretical study of solvent effects on 1, 3-dipolar cycloaddition reaction. Journal of Babylon University : Journal of Applied and Pure Sciences،Vol. 27, no. 5, pp.88-101.
https://search.emarefa.net/detail/BIM-1315077
Modern Language Association (MLA)
al-Qazzaz, Abd al-Khaliq S.…[et al.]. Theoretical study of solvent effects on 1, 3-dipolar cycloaddition reaction. Journal of Babylon University : Journal of Applied and Pure Sciences Vol. 27, no. 5 (2019), pp.88-101.
https://search.emarefa.net/detail/BIM-1315077
American Medical Association (AMA)
al-Qazzaz, Abd al-Khaliq S.& Hasan, Muhammad Q.& Sami, Hibah N.. Theoretical study of solvent effects on 1, 3-dipolar cycloaddition reaction. Journal of Babylon University : Journal of Applied and Pure Sciences. 2019. Vol. 27, no. 5, pp.88-101.
https://search.emarefa.net/detail/BIM-1315077
Data Type
Journal Articles
Language
English
Notes
Includes appendix : p. 98-101
Record ID
BIM-1315077