scholarly journals Super-electrophiles of Tri- and Tetra-Anions Stabilized by Selected Terminal Groups and Their Role in Binding Noble Gas atoms

2021 ◽  
Author(s):  
MingMin Zhong ◽  
Hong Fang ◽  
Deepika Deepika ◽  
Purusottam Jena
Keyword(s):  
Gas Phase ◽  
Noble Gas ◽  
Atomic Clusters ◽  
Weakly Coordinating Anions ◽  
Multiply Charged ◽  
Potential Applications ◽  
Weakly Coordinating

Stabilization of multiply-charged atomic clusters in the gas phase has been a topic of great interest not only because of their potential applications as weakly-coordinating anions, but also for their...

scholarly journals Record-high stability and compactness of multiply-charged clusters aided by selected terminal groups

2020 ◽  
Vol 22 (9) ◽  
pp. 4880-4883 ◽  
Author(s):  
Ming Min Zhong ◽  
Hong Fang ◽  
Puru Jena
Keyword(s):  
Gas Phase ◽  
High Stability ◽  
Building Blocks ◽  
Bulk Materials ◽  
Multiply Charged ◽  
Charged Clusters ◽  
Potential Applications ◽  
Weakly Coordinating

Multiply-charged clusters with compact sizes that are stable in the gas phase are important due to their potential applications as weakly-coordinating ions and building blocks of bulk materials.

Unprecedented stability enhancement of multiply charged anions through decoration with negative electron affinity noble gases

2020 ◽  
Vol 22 (24) ◽  
pp. 13368-13372 ◽  
Author(s):  
Meenakshi Joshi ◽  
Tapan K. Ghanty
Keyword(s):  
Gas Phase ◽  
Electron Affinity ◽  
Noble Gases ◽  
Noble Gas ◽  
Negative Electron Affinity ◽  
Multiply Charged ◽  
Stability Enhancement

Noble gas inserted highly symmetric icosahedral B12Ng12F122− (Ng = Kr–Xe) dianions with exceptional electronic stability in the gas phase are predicted using DFT, MP2 and DLPNO-CCSD(T) based methods.

scholarly journals Metallo-boranes: A class of unconventional superhalogens defying electron counting rules

Nanoscale ◽  
2022 ◽  
Author(s):  
Huta Banjade ◽  
Hong Fang ◽  
Purusottam Jena
Keyword(s):  
Atomic Clusters ◽  
Electron Affinities ◽  
Weakly Coordinating Anions ◽  
Electron Counting ◽  
Counting Rules ◽  
Weakly Coordinating

Superhalogens are a class of highly electronegative atomic clusters whose electron affinities exceed those of halogens. Due to their potential for promoting unusual reactions and role as weakly coordinating anions...

Fluoro- and Perfluoralkylsulfonylpentafluoroanilides: Synthesis and Characterization of NH Acids for Weakly Coordinating Anions and Their Gas-Phase and Solution Acidities

2015 ◽  
Vol 21 (15) ◽  
pp. 5769-5782 ◽  
Author(s):  
Julius F. Kögel ◽  
Thomas Linder ◽  
Fabian G. Schröder ◽  
Jörg Sundermeyer ◽  
Sascha K. Goll ◽  
...  
Keyword(s):  
Gas Phase ◽  
Synthesis And Characterization ◽  
Weakly Coordinating Anions ◽  
Weakly Coordinating

scholarly journals Synthetic, Spectroscopic, Structural, and Electrochemical Investigations of Ferricenium Derivatives with Weakly Coordinating Anions: Ion Pairing, Substituent, and Solvent Effects

2021 ◽  
Author(s):  
Firoz Shah Tuglak Khan ◽  
Amy L Waldbusser ◽  
Maria C. C. Carrasco ◽  
Hadi Pourhadi ◽  
Shabnam Hematian
Keyword(s):  
Solvent Effects ◽  
Ion Pairing ◽  
Effective Strategy ◽  
Weakly Coordinating Anions ◽  
Weakly Coordinating ◽  
Electron Withdrawing Substituents

A facile and effective strategy for the preparation of a series of ferricenium complexes bearing either electron-donating or electron-withdrawing substituents with weakly coordinating anions such as [B(C6F5)4]– or SbF6– is...

scholarly journals Insights into the deactivation of 5-bromouracil after ultraviolet excitation

2017 ◽  
Vol 375 (2092) ◽  
pp. 20160202 ◽  
Author(s):  
Francesca Peccati ◽  
Sebastian Mai ◽  
Leticia González
Keyword(s):  
Gas Phase ◽  
Ground State ◽  
Surface Hopping ◽  
Ultraviolet Excitation ◽  
Quantum Chemistry Calculations ◽  
Electronic Structure Methods ◽  
Dna Strands ◽  
Potential Applications ◽  
Adiabatic Dynamics ◽  
Dynamics Simulations

5-Bromouracil is a nucleobase analogue that can replace thymine in DNA strands and acts as a strong radiosensitizer, with potential applications in molecular biology and cancer therapy. Here, the deactivation of 5-bromouracil after ultraviolet irradiation is investigated in the singlet and triplet manifold by accurate quantum chemistry calculations and non-adiabatic dynamics simulations. It is found that, after irradiation to the bright ππ * state, three main relaxation pathways are, in principle, possible: relaxation back to the ground state, intersystem crossing (ISC) and C–Br photodissociation. Based on accurate MS-CASPT2 optimizations, we propose that ground-state relaxation should be the predominant deactivation pathway in the gas phase. We then employ different electronic structure methods to assess their suitability to carry out excited-state dynamics simulations. MRCIS (multi-reference configuration interaction including single excitations) was used in surface hopping simulations to compute the ultrafast ISC dynamics, which mostly involves the 1 n O π * and 3 ππ * states. This article is part of the themed issue ‘Theoretical and computational studies of non-equilibrium and non-statistical dynamics in the gas phase, in the condensed phase and at interfaces’.

Taming the Cationic Beast: Novel Developments in the Synthesis and Application of Weakly Coordinating Anions

2018 ◽  
Vol 57 (43) ◽  
pp. 13982-14024 ◽  
Author(s):  
Ian M. Riddlestone ◽  
Anne Kraft ◽  
Julia Schaefer ◽  
Ingo Krossing
Keyword(s):  
Weakly Coordinating Anions ◽  
Weakly Coordinating
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