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Prediction of dipole moment (µ) for aniline substituted, calculation theory and (QSPR) techniques
Author
Source
Issue
Vol. 11, Issue 1 (31 Mar. 2016), pp.1-11, 11 p.
Publisher
University of Thi-Qar Research and Development Department
Publication Date
2016-03-31
Country of Publication
Iraq
No. of Pages
11
Main Subjects
Topics
- Organic chemistry
- Mathematical models
- Mathematical analysis
- Spectrometers
- Quantum theory
- Chemical synthesis
- Aniline
Abstract EN
Calculated theory for dipole moment (μ), of aniline substituted have been conducted.
The study was done by using molecular modeling.
The calculation was performed by different methods PM3, PM6, and MP2 at 6-31G(d,p(basis set and predicted dipole moment (μ) by QSPR.
The relationship analysis between dipole moment (μ), and physicochemical properties understudy was done by multiple linear regression (MLR) analysis to produce the equation that relates the structural features to the dipole moment (μ), properties.
The results show good models with one and two parameters linear equations.
The best model predicted in this study was the eq.6, with excellent statistical fit as evident from its R2= 0.972, F = 41.455, S = 0.329, and Ra2= 0.949, the model including the descriptors [LogP, surface(A), surface(G), T.E REF and E.GAP], which showed insignificant role in the dipole moment (μ), of compounds.
And this could potentially offer a new opportunity in the design of novel properties or extended to other compounds
American Psychological Association (APA)
Husayn, Kawkab A.. 2016. Prediction of dipole moment (µ) for aniline substituted, calculation theory and (QSPR) techniques. University of Thi-Qar Journal،Vol. 11, no. 1, pp.1-11.
https://search.emarefa.net/detail/BIM-786273
Modern Language Association (MLA)
Husayn, Kawkab A.. Prediction of dipole moment (µ) for aniline substituted, calculation theory and (QSPR) techniques. University of Thi-Qar Journal Vol. 11, no. 1 (Mar. 2016), pp.1-11.
https://search.emarefa.net/detail/BIM-786273
American Medical Association (AMA)
Husayn, Kawkab A.. Prediction of dipole moment (µ) for aniline substituted, calculation theory and (QSPR) techniques. University of Thi-Qar Journal. 2016. Vol. 11, no. 1, pp.1-11.
https://search.emarefa.net/detail/BIM-786273
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references : p. 10-11
Record ID
BIM-786273