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

University of Babylon

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