Studies of the Chemical Reactivity of a Series of Rhodanine Derivatives by Approaches to Quantum Chemistry

• 作者: Camille Déliko Dago Christelle N’ta Ambeu Jean Stéphane N’dri Jean-Pierre Bazureau Mamadou Guy-Richard Koné Nahossé Ziao Wacothon Karime Coulibaly
• 来源期刊: 计算分子生物学(英文)
• 学科: 化学
• 关键词: RHODANINE DERIVATIVES Global DESCRIPTORS Local DESCRIPTORS DUAL DESCRIPTORS
• 年，卷（期）: 2019,（3）
• 页码范围: 49-62
• 页数: 14页
• 分类号: O6

摘要

This theoretical chemical reactivity study was conducted using the Density Functional Theory (DFT) method, at computational level B3LYP/6-31G (d). It involved a series of six (06) 5-arylidene rhodanines and allowed to predict the chemical reactivity of these compounds. DFT global chemical reactivity descriptors (HOMO and LUMO energies, chemical hardness, softness, electronegativity) were examined to predict the relative stability and reactivity of rhodanin derivatives. Thus, the compound 6 which has an energy gap between the orbitals of ΔEgap = 3.004 eV is the most polarizable, the most reactive, the least stable, the best electron donor and the softest molecule. Calculation of the local indices of reactivity as well as dual descriptors revealed that the sulfur heteroatom of the Rhodanine ring is the privileged site of electrophilic attack in a state of sp3 hybridization and privileged site of nucleophilic attack in a state of sp2 hybridization.