GET THE APP

Study of The Chemical Reactivity of a Series of Halogen-Substituted Imidazole-Thiosemicarbazides Using Density Functional Theory | Abstract

Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry, Pharmaceutical Sciences and Computational Chemistry

ISSN: 0975-413X
All submissions of the EM system will be redirected to Online Manuscript Submission System. Authors are requested to submit articles directly to Online Manuscript Submission Systemof respective journal.

Abstract

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 attack site and the C18 carbon atom as the preferred nucleophilic attack site. These electrophilic and nucleophilic attack sites (N14 and C18) are identical for all compounds according to the dual descriptors. Furthermore, halogen substitution on imidazole-thiosemicarbazides does not change the centres of reactivity. The dendrogram of the Hierarchical Ascending Classification Analysis allowed us to group all the six studied compounds into three categories. The most active one is ITS 3, ITS 2 and ITS 5 the moderately active compounds and ITS 1, ITS 4 and ITS 6, the least active ones. The surface profiler analysis showed us an almost smooth plane connecting the three (3) descriptors that are ΔE, ω and η. This result shows the linearity between these descriptors of reactivity.


Full-Text PDF

Select your language of interest to view the total content in your interested language

30+ Million Readerbase
SCImago Journal & Country Rank
Google Scholar citation report
Citations : 23677

Der Pharma Chemica received 23677 citations as per Google Scholar report

Der Pharma Chemica peer review process verified at publons
Der Pharma Chemica- Journals on pharmaceutical chemistry