Theoretical Study of the Chemical Reactivity of a Series of 2, 3-Dihydro-1H-Perimidine

Nanou Tiéba Tuo, Georges Stéphane Dembélé, Soro Doh, Fandia Konate, B. Konaté, C. Kodjo, N. Ziao
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引用次数: 3

Abstract

This reactivity study was performed on seven molecules of a 2,3-dihydro-1H-perimidine series using density functional theory at the B3LYP / 6-311 G (d, p) level. Calculation of the dipole moment showed that compound 4 is more soluble in aqueous medium. The study of frontier molecular orbitals, in particular the energy gap (ΔE), electronegativity (c), chemical hardness (η) and the electrophilic index (ω) has provided a better overview molecular properties. Thus, the compound 5 with the highest energy gap between the boundary orbitals is the most stable and the least reactive. Analysis of local descriptors and the electrostatic potential map identified nitrogen atoms N26 and N28 as the preferred sites of electrophilic attack and the carbon atom C26 as the preferred site of nucleophilic attack.
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一系列2,3 -二氢- 1h -嘧啶化学反应性的理论研究
利用密度泛函理论在B3LYP / 6-311 G (d, p)水平上对2,3-二氢- 1h -嘧啶系列的7个分子进行了反应性研究。偶极矩计算表明,化合物4在水介质中更容易溶解。前沿分子轨道的研究,特别是能隙(ΔE)、电负性(c)、化学硬度(η)和亲电指数(ω)的研究,对分子性质有了较好的概述。因此,边界轨道间能隙最大的化合物5最稳定,反应性最低。局部描述子和静电势图分析表明,氮原子N26和N28是亲电攻击的首选位点,碳原子C26是亲核攻击的首选位点。
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