A Quantum Chemical to Study the Correlation between Density of Some Polymers (Amorphous and Crystalline) and Structure Properties | ||
| Misan Journal of Acodemic Studies | ||
| Article 1, Volume 15, Issue 29, June 2016, Pages 213-221 | ||
| Authors | ||
| Sadiq M-H. Ismael; Kawkab A. Hussain; Wisam A. Radhi | ||
| Abstract | ||
| Abstract Physico-chemical parameters of monomer were calculated by MP2 quantum chemical calculated methods. The correlation builds up with the help of the descriptors, Total energy, Electrophil, Hardness, Electronegative, Dipole moment, Energy gap, HOMO and LUMO energies. All these values for descriptors have been calculated with the help of a MP2 method using the basis set 6-31G(d) to generate the correlation between density of polymers under study and physicochemical properties. In case Amorphous the best value of R2 for the linearity correlate was 0.985 with total energy. While in case crystalline the best value of R2 for the linearity correlate was 0.982 with LUMO which indicate that these descriptors Total Energy and LUMO play an important role in effect on density properties of polymers in both cases (Amorphous and Crystalline) which allow chemists to elucidate and to understand how molecular structure influences properties. | ||
| Keywords | ||
| Quantum Chemical; polymer; Crystalline; structural properties | ||
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