A comprehensive analysis of electronic transitions in naphthalene and perylene diimide derivatives through computational methods

Author:

Hussain Wajid1,Iqbal Muhammad Shahid2,Li Hui1,Sulaman Muhammad3456ORCID,Guo Honglian3,Li Chuanbo34,Sandali Yahya7,Irfan Ahmad8ORCID,Ali Hafiz Saqib9

Affiliation:

1. Key Laboratory of Cluster Sciences of Ministry of Education Beijing Key Laboratory of Photoelectronic/Electrophotonic Conversion Materials, School of Chemistry and Chemical Engineering Beijing Institute of Technology Beijing People's Republic of China

2. Department of physics University of Agriculture Faisalabad Faisalabad Pakistan

3. Optoelectronics Research Center Minzu University of China Beijing People's Republic of China

4. School of Science Minzu University of China Beijing People's Republic of China

5. Beijing Key Lab of Nanophotonics and Ultrafine Optoelectronic Systems, Center for Micro‐Nanotechnology, School of Physics Beijing Institute of Technology Beijing People's Republic of China

6. Key Lab of Advanced Optoelectronic Quantum Design and Measurement, Ministry of Education, School of Physics Beijing Institute of Technology Beijing People's Republic of China

7. Physics Department, College of Science University of Jeddah Jeddah Saudi Arabia

8. Department of Chemistry, College of Science King Khalid University Abha Saudi Arabia

9. Chemistry Research Laboratory University of Oxford Oxford UK

Abstract

AbstractPerylene diimide (PDI) and naphthalene diimides (NDIs) are compounds widely used in supramolecular structures due to their versatile and functional properties. They have high absorptions and photoluminescence capabilities, which make them ideal for electronic transition studies. Reflux method, a widely employed synthetic technique, was utilized to synthesize NDI and PDI derivatives. In this method, the respective amino acids and NTDA (naphthalene‐1,4,5,8‐tetracarboxylic dianhydride) were combined in acetic acid and the resulting mixture was subjected to reflux. This study centered on a diverse set of NDI and PDI ligands, comprising L‐ala‐NDI, B‐ala‐NDI, Gly‐NDI, Imi‐NDI, Pyr‐NDI, L‐ala‐PDI, B‐ala‐PDI, Gly‐PDI, Imi‐PDI, and Pyr‐PDI ligands. Crystal structures were obtained for three NDI ligands, while the characterization of all ligands involved several analytical techniques such as NMR, IR, UV, DFT, TD‐DFT calculations, and single‐crystal x‐ray crystallography specifically for the NDI ligands. The investigation focused on studying the electron acceptor/donor behavior of the NDI and PDI ligands, identifying their potential for charge transfer applications. Furthermore, the NLO (nonlinear optical) response of all 10 NDI and PDI ligands was assessed through an analysis involving HOMO‐LUMO, TDM, EDDM, NCI, Iso‐surface, MEP, natural population, and DOS analysis. This evaluation encompassed the examination of linear polarizability, as well as first and second hyperpolarizability in the context of NLO. The findings of the study revealed that Gly‐PDI, Imi‐PDI, L‐ala‐PDI, and B‐ala‐PDI ligands displayed a higher NLO response compared with the other ligands. These results highlight the potential of these ligands for nonlinear optical applications. The comprehensive characterization and assessment of the NDI and PDI ligands contribute to a deeper understanding of their electron properties, positioning them as promising candidates for charge transfer and nonlinear optical materials.

Funder

National Natural Science Foundation of China

Deanship of Scientific Research, King Khalid University

Publisher

Wiley

Subject

Physical and Theoretical Chemistry,Condensed Matter Physics,Atomic and Molecular Physics, and Optics

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