Investigation of global reactivity descriptors of some perillaldehyde derivatives in different solvents by DFT method

被引：0

作者：

Eryilmaz, Serpil ^{[1
]}

Gul, Melek ^{[2
]}

Inkaya, Ersin ^{[3
]}

机构：

[1] Amasya Univ, Fac Arts & Sci, Phys Dept, Amasya, Turkey

[2] Amasya Univ, Fac Arts & Sci, Chem Dept, Amasya, Turkey

[3] Amasya Univ, Cent Res Lab, Amasya, Turkey

来源：

INDIAN JOURNAL OF CHEMICAL TECHNOLOGY | 2019年 / 26卷 / 03期

关键词：

Perillaldehyde; DFT; Global reactivity descriptors; CRYSTAL-STRUCTURE; SOFT ACIDS; ELECTRONEGATIVITY; MOLECULES; ENERGIES; HARD;

D O I：

暂无

中图分类号：

O69 [应用化学];

学科分类号：

081704 ;

摘要：

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.

引用

页码：235 / 238

页数：4

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