Quantum Chemical QSPR Study of The Best Parameters Influences on Intrinsic Viscosity of Polyisoprene Solution

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Muthanna Journal of Pure Sciences – MJPS
Volume 3 issue 1, 2016

Sadiq M-H. Ismael, Kawkab A. Hussain, Hawraa K. Dhaef
Department of Chemistry– College of Education Pure Science
University of Basrah

Abstract

Quantitative Structure-Property Relationship (QSPR) analysis for intrinsic
viscosity [η] of Polyisoprene solution have been conducted. The study was done by
using molecular modeling. The calculation was performed by the (PBE)exchangecorrelation
functional method for (Perdew, Burke, and Ernzerhof) at 6-31G(d) basis
set. The relationship analysis between intrinsic viscosity [η] of polyisoprene solution
and physicochemical properties of four solvents [Benzene, Toluene, Hexane, and
Isooctane] under study was done by multiple linear regression (MLR) analysis to
produce the equation that relates the structural features to the intrinsic viscosity [η] properties. The results show good models with one and two parameters linear
equations. The best model predicted in this study was the eq.3, with excellent
statistical fit as evident from its R2=0.99, F=218144 and S=0.129, the model including
the descriptors [LUMOs and HOMOs], which showed insignificant role in the intrinsic
viscosity [η] of polyisoprene solution. And this could potentially offer a new
opportunity in the design of novel properties of polymers or extended to other polymer
composite.
Keywords: Intrinsic Viscosity, QSPR model.

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