Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry, Pharmaceutical Sciences and Computational Chemistry
ISSN: 0975-413X
Bafetigue OUATTARA
E2S UPPA, CNRS, IPREM, Université de Pau et des Pays de l’Adour, 64053 Pau, FrancePublications
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Research Article
Study of The Chemical Reactivity of a Series of Halogen-Substituted Imidazole-Thiosemicarbazides Using Density Functional Theory
Author(s): Mamadou Guy-Richard KONE*, Georges Stephane DEMBELE, Bafetigue OUATTARA, Adama NIARE, Panaghiotis KARAMANIS and Nahosse ZIAO
This theoretical reactivity study was conducted on six molecules of a series of halogen-substituted Imidazole-Thiosemicarbazides (ITS) using density functional theory, at the B3LYP/6-31+G (d, p) level. Analysis of the thermodynamic formation quantities confirmed the formation and existence of the series of molecules studied. The study of the boundary molecular orbitals, including the energy gap (ΔE), electronegativity (?), chemical hardness (η) and electrophilicity index (ω) provided a better overview of the molecular properties. Thus, the compounds ITS 1 and ITS 4 which have the lowest energy gaps between the boundary orbitals are the most reactive and the least stable. Furthermore, ITS 1 is the softest of the compounds studied. The analysis of the local descriptors and the isodensity map allowed us to identify the N14 nitrogen atom as the preferred electrophilic atta.. Read More»
DOI: 10.4172/0975-413X.15.2.1-10
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