Using first-principles calculations with predictive capability we show that organic molecules having negative electron affinity can be transformed to superhalogens with electron affinities far exceeding that of chlorine, once its core and ligand atoms are suitably replaced. The discovery of organic superhalogens could have significant impact in chemistry, allowing the synthesis of new materials and compounds.
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http://dx.doi.org/10.1002/cphc.201402472 | DOI Listing |
J Phys Chem A
April 2024
Key Laboratory of Magnetic Molecules and Magnetic Information Materials of Ministry of Education & School of Chemistry and Materials Science of Shanxi Normal University, Taiyuan 030032, China.
Chem Commun (Camb)
May 2023
Department of Physics, Deen Dayal Upadhyaya Gorakhpur University, Gorakhpur, 223009, Uttar Pradesh, India.
The research on superhalogens has successfully completed four decades. After their prediction in 1981 and experimental verification in 1999, such species have attracted attention due to their unusual structures and intriguing applications. Superhalogens are species whose electron affinity exceeds that of halogen or whose anions possess a larger vertical detachment energy than that of halides.
View Article and Find Full Text PDFJ Chem Phys
May 2022
Lab of Theoretical Molecular Magnetism (LTMM), College of Chemistry and Materials Science, Northwest University, Xi'an 710127, China.
A systematic density functional theory study, including 17 exchange-correlation functionals, was performed on 22 composite structures consisting of organic molecules, e.g., ethylene, ethane, and benzene, and superhalogen substitutions arising from [MgX] and [MgX] (X = F, Cl).
View Article and Find Full Text PDFJ Phys Chem A
March 2021
Department of Physics, University of Lucknow, University Road, Lucknow 226007, Uttar Pradesh, India.
Ionic liquids (ILs) are composed of large asymmetric organic cations with a wide range of anions. The simple anions, e.g.
View Article and Find Full Text PDFJ Phys Chem Lett
July 2020
Key Laboratory of Luminescence and Optical Information, Ministry of Education, Beijing Jiaotong University, Beijing 100044, China.
The use of superlattice structures is an attractive strategy for expanding the family of perovskites and obtaining excellent optoelectronic materials. Mixing of cations and partial replacement of halogens by superhalogens are advantageous for improving the stability and optoelectronic properties of hybrid perovskites. Herein, the superlattice structures of the (CsPbI)/MAPbIBF, (FAPbI)/MAPbIBF, (MAPbI)/CsPbIBF, and (FAPbI)/CsPbIBF hybrid perovskites were investigated using first-principles density functional theory calculations.
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