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8700947 
Journal Article 
Use a quantum chemical to study the correlation between intrinsic viscosity of polypropylene in three solvents and structure properties 
Radhi, WA; Ismae, SMH; Hussain, KA 
2015 
0 
International Journal of ChemTech Research
ISSN: 0974-4290 
8 
10 
361-366 
English 
Intrinsic viscosity of Polypropylene in different solvents were calculated by MP2 and B3LYP5 quantum chemical calculated methods at 6-31G(d) and 6-311G(d) levels of theory. Thecorrelation build up with help of the descriptors, total energy, Total free energy, Electrostatic interaction, Nuclear energy, Electronic energy, Dipole moment, Energy gap, HOMO and LUMO energies with Intrinsic viscosity depend on the nature of the variable as well as the method and the theoretical level used. All these values for descriptors have been calculated with help of MP2 and B3LYP5 methods to generate the correlation between Intrinsic viscosity of monomer under study and physicochemical properties. The best correlation depends onmethod and levels of theory was by MP2/6-31G(d) than B3LYB5/6- 31G(d), while the correlation depends onMP2/ 6-311G(d) and B3LYB5/6-311G(d) methodbe close in results. 2015, International Journal of ChemTech Research, All rights reserved. 
Correlation; Intrinsic Viscosity[η]; MP2 and B3LYP5; Polypropylene