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

Research output: Contribution to journalArticlepeer-review


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 languageEnglish (US)
Pages (from-to)965-+
Number of pages964
JournalRevue Roumaine de Chimie
Issue number11
StatePublished - Nov 2019
Externally publishedYes

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


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