A theoretical investigation of the reactivity and regioselectivity of triterpene derivatives using difference local index, Parr functions

被引：0
|
作者：
Zeroual, A. [1 ]
Hammal, R. [1 ]
Benharref, A. [2 ]
El Hajbi, A. [1 ]
Mazoir, N. [2 ,3 ]
机构：
[1] Chouaib Doukkali Univ, Fac Sci El Jadida, Dept Chem, Phys Chem Lab, POB 20, El Jadida 24000, Morocco
[2] Cadi Ayyad Univ, Lab Biomol Chem, Nat Subst & React, URAC 16,Fac Sci Semlalia, POB 2390, Marrakech, Morocco
[3] Chouaib Doukkali Univ, Fac Sci El Jadida, Dept Chem, POB 20, El Jadida 24000, Morocco
来源：
MOROCCAN JOURNAL OF CHEMISTRY | 2016年 / 4卷 / 04期
关键词：
Triterpene; thiosemicarbazide (TSC) condensation; regioselectivity; DFT; Parr function;
D O I：
暂无
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
A theoretical study of the reactivity and regioselectivity of thiosemicarbazide (TSC) condensation toward some carbonyl triterpenes was carried out using density functional theory with B3LYP/6-31G(d,p). The relative reactivity of these systems was rationalized by means of the global electrophilicity index. Positional selectivity, namely C3, C7 and C11, were evaluated using difference index Rk, Parr functions and difference of Parr function. The present study showed that the experimental results of the relative reactivity and regioselectivity of these reactions were correctly predicted using difference index Rk, Parr functions and difference of Parr function
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页码：938 / 944
页数：7
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