Mapping molecular electrostatic potential (MESP) for fulleropyrrolidine and its derivatives
| Autor: | Ahmed M. Bayoumy, Medhat Ibrahim, Amina Omar |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
Nucleophilic addition
Fullerene Chemistry Chemical structure 02 engineering and technology 021001 nanoscience & nanotechnology 01 natural sciences Atomic and Molecular Physics and Optics Electronic Optical and Magnetic Materials 010309 optics Dipole Nucleophile Computational chemistry Chemical addition 0103 physical sciences Electrophile Molecule Electrical and Electronic Engineering 0210 nano-technology |
| Zdroj: | Optical and Quantum Electronics. 52 |
| ISSN: | 1572-817X 0306-8919 |
| DOI: | 10.1007/s11082-020-02467-6 |
| Popis: | Mapping molecular electrostatic potential (MESP) maps for chemical structure has become of great concern. Since it may explain valuable information about the interaction, active sites as well as determining the nature of chemical addition, through which a molecule is most probable to undergo; either electrophilic or nucleophilic addition. Calculations at a DFT high theoretical level and MESP maps for fulleropyrrolidine and its derivatives were carried out. The relation between total dipole moment (TDM) and the constructed MESPs were also investigated. Three different series of fulleropyrrolidine derivatives; ortho, meta and para, were presented. Results show that positioning the same element at different sites may change significantly TDM of the structure. The electron density of the fullerene structure appears as a red ellipse shape indicating an extremely negative region that is most likely to undergo nucleophilic reactions. The addition of electronegative substitutes; O and N, creates negative potentials at the terminal of the structure referring that electrophilic reactions are most probable there. The negative potential of fullerene core has the main role in determining the TDM direction. |
| Databáze: | OpenAIRE |
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