THEORETICAL STUDY OF BIS-ADDUCT FULLEROPYRROLIDINES ISOMERS

Seif Bennia; Noura Khemiri; Rim Milad; Abdesslem Jedidi; Manef Abderrabba; Sabri Messaoudi

doi:10.33224/rrch.2019.64.11.04

THEORETICAL STUDY OF BIS-ADDUCT FULLEROPYRROLIDINES ISOMERS

Seif Bennia, Noura Khemiri, Rim Milad, Abdesslem Jedidi, Manef Abderrabba, Sabri Messaoudi

Research output: Contribution to journal › Article › peer-review

Abstract

A detailed theoretical investigation of bis-adduct fulleropyrrolidines was developed in our work. All the possible isomers of our molecule were determined. Corresponding structures were optimized, their energies were calculated and their stability was discussed using the density functional theory method. The theoretical calculation carried out in our work shows that the trans and equatorial structures of the bis adduct are the most stable structures among the eight different possible isomers. The LUMO energy calculated for the bis adduct shows that it is higher than the LUMO of C60 and the LUMO of the mono adduct calculated at the same level. This suggests that this compound can be used efficiently as electron acceptor in photovoltaic cell application.

Original language	English (US)
Pages (from-to)	965-+
Number of pages	964
Journal	Revue Roumaine de Chimie
Volume	64
Issue number	11
DOIs	https://doi.org/10.33224/rrch.2019.64.11.04
State	Published - Nov 2019
Externally published	Yes

Bibliographical note

KAUST Repository Item: Exported on 2022-06-07
Acknowledgements: The authors acknowledge Dr. Mhamed BEN MESSAOUDA, University of Manouba for calculation resources and computer time. Dr. Abdesslem Jedidi is grateful to the KAUST Supercomputing Laboratory (Shaheen II) and High-Performance Computing Center (Aziz Supercomputer) at King Abdulaziz University (KAU) for the resources and the support.
This publication acknowledges KAUST support, but has no KAUST affiliated authors.

ASJC Scopus subject areas

General Chemistry

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

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10.33224/rrch.2019.64.11.04

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title = "THEORETICAL STUDY OF BIS-ADDUCT FULLEROPYRROLIDINES ISOMERS",

abstract = "A detailed theoretical investigation of bis-adduct fulleropyrrolidines was developed in our work. All the possible isomers of our molecule were determined. Corresponding structures were optimized, their energies were calculated and their stability was discussed using the density functional theory method. The theoretical calculation carried out in our work shows that the trans and equatorial structures of the bis adduct are the most stable structures among the eight different possible isomers. The LUMO energy calculated for the bis adduct shows that it is higher than the LUMO of C60 and the LUMO of the mono adduct calculated at the same level. This suggests that this compound can be used efficiently as electron acceptor in photovoltaic cell application.",

author = "Seif Bennia and Noura Khemiri and Rim Milad and Abdesslem Jedidi and Manef Abderrabba and Sabri Messaoudi",

note = "KAUST Repository Item: Exported on 2022-06-07 Acknowledgements: The authors acknowledge Dr. Mhamed BEN MESSAOUDA, University of Manouba for calculation resources and computer time. Dr. Abdesslem Jedidi is grateful to the KAUST Supercomputing Laboratory (Shaheen II) and High-Performance Computing Center (Aziz Supercomputer) at King Abdulaziz University (KAU) for the resources and the support. This publication acknowledges KAUST support, but has no KAUST affiliated authors.",

year = "2019",

month = nov,

doi = "10.33224/rrch.2019.64.11.04",

language = "English (US)",

volume = "64",

pages = "965--+",

journal = "Revue Roumaine de Chimie",

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AU - Bennia, Seif

AU - Khemiri, Noura

AU - Milad, Rim

AU - Jedidi, Abdesslem

AU - Abderrabba, Manef

AU - Messaoudi, Sabri

N1 - KAUST Repository Item: Exported on 2022-06-07 Acknowledgements: The authors acknowledge Dr. Mhamed BEN MESSAOUDA, University of Manouba for calculation resources and computer time. Dr. Abdesslem Jedidi is grateful to the KAUST Supercomputing Laboratory (Shaheen II) and High-Performance Computing Center (Aziz Supercomputer) at King Abdulaziz University (KAU) for the resources and the support. This publication acknowledges KAUST support, but has no KAUST affiliated authors.

PY - 2019/11

Y1 - 2019/11

N2 - A detailed theoretical investigation of bis-adduct fulleropyrrolidines was developed in our work. All the possible isomers of our molecule were determined. Corresponding structures were optimized, their energies were calculated and their stability was discussed using the density functional theory method. The theoretical calculation carried out in our work shows that the trans and equatorial structures of the bis adduct are the most stable structures among the eight different possible isomers. The LUMO energy calculated for the bis adduct shows that it is higher than the LUMO of C60 and the LUMO of the mono adduct calculated at the same level. This suggests that this compound can be used efficiently as electron acceptor in photovoltaic cell application.

AB - A detailed theoretical investigation of bis-adduct fulleropyrrolidines was developed in our work. All the possible isomers of our molecule were determined. Corresponding structures were optimized, their energies were calculated and their stability was discussed using the density functional theory method. The theoretical calculation carried out in our work shows that the trans and equatorial structures of the bis adduct are the most stable structures among the eight different possible isomers. The LUMO energy calculated for the bis adduct shows that it is higher than the LUMO of C60 and the LUMO of the mono adduct calculated at the same level. This suggests that this compound can be used efficiently as electron acceptor in photovoltaic cell application.

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SP - 965-+

JO - Revue Roumaine de Chimie

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THEORETICAL STUDY OF BIS-ADDUCT FULLEROPYRROLIDINES ISOMERS

Abstract

Bibliographical note

ASJC Scopus subject areas

UN SDGs

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