Organic superhalogens.

Chemphyschem

Department of Physics, Virginia Commonwealth University, Richmond, Virginia (USA).

Published: October 2014

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.

Download full-text PDF

Source
http://dx.doi.org/10.1002/cphc.201402472DOI Listing

Publication Analysis

Top Keywords

organic superhalogens
8
superhalogens first-principles
4
first-principles calculations
4
calculations predictive
4
predictive capability
4
capability organic
4
organic molecules
4
molecules negative
4
negative electron
4
electron affinity
4

Similar Publications

Article Synopsis
  • The study focuses on novel inorganic-organic hybrid complexes formed with aluminum and various dianhydrides (PMDA, NTCDA, PTCDA), using advanced theoretical methods like density functional theory (DFT).
  • These complexes exhibit strong binding between aluminum and the dianhydrides, facilitating charge transfer where electrons move from the aluminum to the dianhydride structure.
  • They demonstrate significant polarizability and hyperpolarizability, making them promising candidates for new infrared (IR) nonlinear optical applications thanks to their stability and performance in the 1000-5000 nm infrared range.
View Article and Find Full Text PDF

Recent progress on the design and applications of superhalogens.

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 PDF

Assessment of XC functionals for the study of organic molecules with superhalogen substitution. A systematic comparison between DFT and CCSD(T).

J 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 PDF

Superhalogens as Building Blocks of Ionic Liquids.

J 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 PDF

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.

View Article and Find Full Text PDF

Want AI Summaries of new PubMed Abstracts delivered to your In-box?

Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!