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Doping alkali metal ions and introducing electron donor groups to fulleropyrrolidine derivatives: Large second-order nonlinear optical responses.
- Source :
- Computational & Theoretical Chemistry; Jul2021, Vol. 1201, pN.PAG-N.PAG, 1p
- Publication Year :
- 2021
-
Abstract
- The present study is focused on the nature of the structure-properties relationships of 2,5-diaryl fulleropyrrolidine derivatives. 2,5-diaryl fulleropyrrolidines modified by electron donor groups, and doped endohedrally with alkali metal ions (M@1-D , D = –CH 3 , –OCH 3 , –NH 2 ; M = Li<superscript>+</superscript>, Na<superscript>+</superscript>, K<superscript>+</superscript>) are designed and investigated. Surprisingly, the K@1-NH 2 shows remarkable NLO response. [Display omitted] • The 2,5-Diaryl fulleropyrrolidine derivatives are designed and investigated. • M@1-D shows remarkable NLO response compared to 1-D and M@1. • The K<superscript>+</superscript>@1-NH 2 possesses the largest β tot value of 4.58 × 10<superscript>3</superscript> a.u.. • Uv–vis absorption spectrum explains tendency of the β tot value. The present study is focused on the nature of the structure-properties relationships of the 2,5-diaryl fulleropyrrolidine (1) derivatives by the density functional theory (DFT). 1 derivatives are designed and investigated, which are modified by electron donor groups and doped with alkali metal ions (1-D , M@1 and M@1-D , D = –CH 3 , –OCH 3 , –NH 2 ; M = Li<superscript>+</superscript>, Na<superscript>+</superscript>, K<superscript>+</superscript>). Surprisingly, M@1-D compounds show a remarkable NLO response compared to 1-D and M@1. The K<superscript>+</superscript>@1-NH 2 possesses the largest β tot value of 4.58 × 10<superscript>3</superscript> a.u.. Furthermore, the Uv–vis absorption spectrum by the time-dependent (TD-DFT) method is carried out to study tendency of the NLO responses for 1-D , M@1 and M@1-D. Calculated maximum absorption wavelength of K<superscript>+</superscript>@1-NH 2 is significantly red-shifted compared to 1-NH 2 and K<superscript>+</superscript>@1. The current work presents that 2,5-diaryl fulleropyrrolidine modified by introducing electron donor groups and doping alkali metal ions is a good candidate for well-performance NLO nanomaterial. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 2210271X
- Volume :
- 1201
- Database :
- Supplemental Index
- Journal :
- Computational & Theoretical Chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 150693730
- Full Text :
- https://doi.org/10.1016/j.comptc.2021.113254