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|Title:||Investigation of global reactivity descriptors of some perillaldehyde derivatives in different solvents by DFT method|
|Keywords:||Perillaldehyde;DFT;Global reactivity descriptors|
|Abstract:||The global reactivity descriptors of some perillaldehyde derivatives in the different solvents have been investigated by the Time-Dependent Density Functional Theory (TD-DFT/B3LYP) method with 6-311G(d,p) basis set and CPCM solvation model. The obtained results have been compared to get knowledge about the solvent effect on the reactivity properties of the compounds. It has been determined that the reactivity parameters exchange depending on the solvent polarity and molecular structure.|
|ISSN:||0975-0991 (Online); 0971-457X (Print)|
|Appears in Collections:||IJCT Vol.26(3) [May 2019]|
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