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25474

Mapping the Molecular Electrostatic Potential of Fullerene

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Last updated: 01 Jan 2025

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Abstract

Fullerene (C60) as well as fullerene based systems show unique properties dedicating them for many applications. Accordingly, the present work carried out to study the molecular electrostatic potential ESP of C60. C60 and their decorated ZnO and OZn interacted with halides as XOZn where X is the halides F; Cl and Br respectively.
The studied structures calculated at density functional theory level at B3LYP/6-31g*. Electrostatic potential ESP is a perfect indication and identification for possible sites representing the electrophilic and/or nucleophilic attack. Throughout the ESP, it is easy to map then drive the ability of the studied fullerene for reactivity through the interaction with its surrounding structures by forming bonding and/or forming surface. The ESP in this work is utilized as a test for reactivity. The mapped contours of the studied C60 and its decorated structures show that, the distribution of charges and the electrostatic contour affected by decoration, which dedicated the decorated C60 for several applications.

DOI

10.21608/ejchem.2019.5353.1472

Keywords

C60, Decorated C60, B3LYP/6-31g*, ESP

Authors

First Name

H.

Last Name

Ezzat

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Affiliation

National Research Institute of Astronomy and Geophysics (NRIAG), Helwan, Cairo, Egypt.

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First Name

R.

Last Name

Badry

MiddleName

-

Affiliation

Physics Department, Faculty of Women for Arts, Science and Education, Ain Shams University, 11757 Cairo, Egypt.

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-

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First Name

I.S.

Last Name

Yahia

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-

Affiliation

Advaned Functional Materials & Optoelectronic Laboratory (AFMOL), Physics Department, Faculty of Science, King Khalid University, Abha, Saudi Arabia.

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-

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-

First Name

H.Y.

Last Name

Zahran

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-

Affiliation

Advaned Functional Materials & Optoelectronic Laboratory (AFMOL), Physics Department, Faculty of Science, King Khalid University, Abha, Saudi Arabia.

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-

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Orcid

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First Name

A.

Last Name

Ibrahim

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-

Affiliation

Physics Department, Faculty of Women for Arts, Science and Education, Ain Shams University, 11757 Cairo, Egypt.

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-

Orcid

-

First Name

H.

Last Name

Elhaes

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-

Affiliation

Physics Department, Faculty of Women for Arts, Science and Education, Ain Shams University, 11757 Cairo, Egypt.

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-

Orcid

-

First Name

Medhat

Last Name

Ibrahim

MiddleName

-

Affiliation

Spectroscopy Department, National Research Centre, 33 El-Bohouth Str. 12622 Dokki, Giza, Egypt.

Email

medahmed6@yahoo.com

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Orcid

0000-0002-9698-0837

Volume

62

Article Issue

6

Related Issue

5761

Issue Date

2019-06-01

Receive Date

2018-09-30

Publish Date

2019-06-01

Page Start

991

Page End

1,002

Print ISSN

0449-2285

Online ISSN

2357-0245

Article File

EJCHEM_Volume 62_Issue 6_Pages 991-1002.pdf

PDF . 2.5MB

Link

https://ejchem.journals.ekb.eg/article_25474.html

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https://ejchem.journals.ekb.eg/service?article_code=25474

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Original Article

Type Code

297

Publication Type

Journal

Publication Title

Egyptian Journal of Chemistry

Publication Link

https://ejchem.journals.ekb.eg/

MainTitle

Mapping the Molecular Electrostatic Potential of Fullerene

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Article

Created At

22 Jan 2023