Non-Covalent Functionalisation of C Fullerene by Pyrrole-n-Carboxylic Acid (n=2, 3): Density Functional Theory Studies.
For functionalisation of a representative C fullerene nanostructure by pyrrole-n-carboxylic acid (PnCA; n =2, 3) their stabilities and properties were investigated based on density functional theory calculations. Parallel calculations were also done for C fullerene as evidence for comparing the resu...
| Publicado en: | Zeitschrift für Naturforschung Section A: A Journal of Physical Sciences Vol. 73; no. 1; pp. 51 - 57 |
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| Autores principales: | , , , |
| Formato: | Artículo |
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De Gruyter
Jan2018
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| Materias: | |
| Acceso en línea: | Ver este registro en EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=126895345&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 126895345 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 09320784 FL07 jtl: Zeitschrift für Naturforschung Section A: A Journal of Physical Sciences issn: 09320784 maglogo: N pubinfo: dt: Jan2018 vid: 73 iid: 1 pid: 1734 pub: De Gruyter artinfo: ui: 126895345 10.1515/zna-2017-0233 ppf: 51 ppct: 6 formats: tig: atl: Non-Covalent Functionalisation of C Fullerene by Pyrrole-n-Carboxylic Acid (n=2, 3): Density Functional Theory Studies. aug: au: Harismah, Kun Mirzaei, Mahmoud Ghasemi, Nahid Nejati, Mohammad affil: Department of Chemical Engineering, Faculty of Engineering, Universitas Muhammadiyah Surakarta, Surakarta, Indonesia Bioinformatics Research Center, School of Pharmacy and Pharmaceutical Sciences, Isfahan University of Medical Sciences, Isfahan, Iran, Fax: +98-31-36680011 Department of Chemistry, Arak Branch, Islamic Azad University, Arak, Iran Department of Chemistry, Central Tehran Branch, Islamic Azad University, Tehran, Iran su: Fullerenes Carboxylic acids Density functional theory Quadrupoles Charge transfer sug: subj: Fullerenes Carboxylic acids Density functional theory Quadrupoles Charge transfer keyword: Density Functional Theory (DFT) Fullerene Functionalisation Pyrrole- n -Carboxylic Acid Pyrrole-n-Carboxylic Acid ab: For functionalisation of a representative C fullerene nanostructure by pyrrole-n-carboxylic acid (PnCA; n =2, 3) their stabilities and properties were investigated based on density functional theory calculations. Parallel calculations were also done for C fullerene as evidence for comparing the results. Non-covalent interactions are considered to make the functionalised structures. In contrast with the spherical shape of C, the shape of C fullerene is elliptical; therefore, the functionalisation processes were done for both axial and equatorial elliptical positions (AC and EC). The results indicated that both the positions of C have almost equivalent chances to be functionalised by PnCA; but functionalisation by P2CA is slightly more favourable than P3CA, either for C. The illustrated molecular orbitals' distributions indicated that the direction of charge transfer could be considered from PnCA counterparts to fullerene counterparts. The molecular properties indicated more reactivity for C than for C fullerene. Finally, the atomic scale quadrupole coupling constants indicated different roles for N and O atoms of PnCA in the functionalised models. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2018 holdings: @attributes: islocal: N |
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