4.4 Article

Ground and excited electronic structures of electride and alkalide units: The cases of Metal-Tren, -Azacryptand, and-TriPip222 complexes

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Chemistry, Multidisciplinary

A room-temperature-stable electride and its reactivity: Reductive benzene/pyridine couplings and solvent-free Birch reductions

Nathan Davison et al.

Summary: In this work, a room-temperature-stable electride reagent was successfully synthesized via mechanochemical ball milling using easily accessible starting materials. Experimental and computational studies confirmed the presence of anionic electrons in the amorphous product, thus defining it as an electride. This electride reagent demonstrated versatile reactivity, including mediation of C-H activation, C-C coupling, and solvent-free Birch reduction, introducing it as a versatile reagent for the synthetic chemistry community.
Article Chemistry, Physical

Introducing Novel Materials with Diffuse Electrons for Applications in Redox Catalysis and Quantum Computing via Theoretical Calculations

Benjamin A. Jackson et al.

Summary: Diamond-like structures with substituted carbon atoms and C-C bonds by diamines can host diffuse electrons, exhibiting diverse properties as metals or semiconductors depending on the diamine chain length. The electronic structure of these materials was studied using multi-reference wavefunction and density functional theory calculations. Gas phase calculations accurately predicted properties in condensed phase calculations for proposed crystalline Li-diamine materials, providing insights for further development.

JOURNAL OF PHYSICAL CHEMISTRY C (2023)

Article Chemistry, Inorganic & Nuclear

Superatomic Chelates: The Cases of Metal Aza-Crown Ethers and Cryptands

Isuru R. Ariyarathna

Summary: The study investigated metal ion complexes like Li, Na, and Mg+, revealing their diffuse electron in quasi-spherical s-type orbitals and identifying them as superatoms. Analysis of their spectra and shell models shows unique behaviors and similarities to solvated electrons precursors, leading to the recognition of these complexes as superalkalis with lower ionization potentials than any atom in the periodic table.

INORGANIC CHEMISTRY (2022)

Review Chemistry, Multidisciplinary

Advances in Materials and Applications of Inorganic Electrides

Hideo Hosono et al.

Summary: This article introduces the definition and research history of electrides, as well as their potential in chemical applications. It particularly emphasizes the application of electrides in catalysts for ammonia synthesis, and highlights their wide applicability in other chemical reactions.

CHEMICAL REVIEWS (2021)

Article Chemistry, Multidisciplinary

Superalkali-Alkalide Interactions and Ion Pairing in Low-Polarity Solvents

Rene Riedel et al.

Summary: The study presents experimental and computational data supporting ion pairing in alkalide solutions, and reveals the presence of superalkali-alkalide ion pairs. Temperature-dependent NMR measurements show that the dynamics of alkalide species is reversible and thermally activated, indicating a complex exchange process for ion-paired species. The results go beyond the traditional gaslike anion picture, emphasizing the significance of interactions between alkalide and its complex countercation (superalkali).

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2021)

Article Chemistry, Physical

Superatomic nature of metal encapsulated dodecahedrane: The case of M@C20H20 (M = Li, Na, Mg+)

Isuru R. Ariyarathna

Summary: The study explores the ground and excited electronic structures of M@C20H20 (M = Li, Na, Mg+) species, proposing a superatomic Aufbau shell model for Li@C20H20 and Na@C20H20.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2021)

Article Chemistry, Physical

Ground and excited electronic structures of metal encapsulated nanocages: the cases of endohedral M@C20H20 (M = K, Rb, Ca, Sr) and M@C36H36 (M = Na, K, Rb)

Isuru R. Ariyarathna

Summary: High-level electronic structure calculations were conducted to analyze the ground and excited states of endohedral M@C20H20 and M@C36H36 molecules. It was found that these molecules populate different superatomic orbitals in their excited states, and transitions in M@C36H36 require slightly higher energy compared to M@C20H20. Additionally, these superatoms exhibit lower ionization potentials and can be categorized as superalkalis.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021)

Article Chemistry, Physical

Ground and excited electronic structure analysis of XM4 (X = N, P and M = Li, Na) and their anions

Isuru R. Ariyarathna

Summary: High-level coupled-cluster, electron propagator, and multi-reference ab initio methods were used to study the ground and excited electronic states of the XM4 series. It was found that all XM4 species have lower ionization potentials and can be classified as superalkalis. In the ground state, each species possesses a diffuse electron in the periphery, while in excited states the outer electron is promoted to higher-angular momentum orbitals.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021)

Article Chemistry, Physical

Aufbau Principle for Diffuse Electrons of Double-Shell Metal Ammonia Complexes: The Case of M(NH3)4@12NH3, M = Li, Be+, B2+

Isuru R. Ariyarathna et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2020)

Article Chemistry, Physical

Scandium in Neutral and Positively Charged Ammonia Complexes: Balancing between Sc2+ and Sc3+

Shahriar N. Khan et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2020)

Article Chemistry, Physical

Recent Advances and Applications of Inorganic Electrides

Xiaohua Zhang et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2020)

Article Chemistry, Physical

Geometric and electronic structure analysis of calcium water complexes with one and two solvation shells

Isuru R. Ariyarathna et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)

Review Materials Science, Multidisciplinary

Electrides: a review

Chang Liu et al.

JOURNAL OF MATERIALS CHEMISTRY C (2020)

Article Chemistry, Physical

Record Low Ionization Potentials of Alkali Metal Complexes with Crown Ethers and Cryptands

Nikolay V. Tkachenko et al.

CHEMPHYSCHEM (2019)

Article Chemistry, Physical

Stability and Electronic Features of Calcium Hexa-, Hepta-, and Octa-Coordinated Ammonia Complexes: A First-Principles Study

Isuru R. AriyarathnaP et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2019)

Article Chemistry, Physical

Superatomic nature of alkaline earth metal-water complexes: the cases of Be(H2O)0,+4 and Mg(H2O)0,+6

Isuru R. Ariyarathna et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2019)

Article Chemistry, Physical

Aufbau Rules for Solvated Electron Precursors: Be(NH3)40,± Complexes and Beyond

Isuru R. Ariyarathna et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2018)

Review Chemistry, Multidisciplinary

Super Atomic Clusters: Design Rules and Potential for Building Blocks of Materials

Puru Jena et al.

CHEMICAL REVIEWS (2018)

Article Chemistry, Physical

Molecules mimicking atoms: monomers and dimers of alkali metal solvated electron precursors

Isuru R. Ariyarathna et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2018)

Article Chemistry, Physical

Theoretical Descriptors of Electrides

Stephen G. Dale et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2018)

Article Chemistry, Physical

Density-functional description of alkalides: introducing the alkalide state

Stephen G. Dale et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2018)

Article Chemistry, Physical

The ionic &ITversus&IT metallic nature of 2D electrides: a density-functional description

Stephen G. Dale et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)

Article Chemistry, Physical

Thermodynamic cycles of the alkali metal-ligand complexes central to electride formation

Stephen G. Dale et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)

Article Materials Science, Multidisciplinary

Tunable hyperbolic dispersion and negative refraction in natural electride materials

Shan Guan et al.

PHYSICAL REVIEW B (2017)

Review Chemistry, Multidisciplinary

High Pressure Electrides: A Predictive Chemical and Physical Theory

Mao-Sheng Miao et al.

ACCOUNTS OF CHEMICAL RESEARCH (2014)

Article Chemistry, Physical

Density-functional description of electrides

Stephen G. Dale et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)

Article Chemistry, Physical

Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts

Gerald Knizia

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

Article Multidisciplinary Sciences

Dicalcium nitride as a two-dimensional electride with an anionic electron layer

Kimoon Lee et al.

NATURE (2013)

Review Chemistry, Multidisciplinary

Electron propagator theory: an approach to prediction and interpretation in quantum chemistry

Joseph Vincent Ortiz

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2013)

Review Chemistry, Multidisciplinary

Electrides: Early Examples of Quantum Confinement

James L. Dye

ACCOUNTS OF CHEMICAL RESEARCH (2009)

Article Chemistry, Multidisciplinary

Design and synthesis of a thermally stable organic electride

MY Redko et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2005)

Article Chemistry, Physical

A new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP)

T Yanai et al.

CHEMICAL PHYSICS LETTERS (2004)

Article Chemistry, Physical

Co-existence of hydrated electron and metal di-cation in [Mg(H2O)(n)](+)

BM Reinhard et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2002)

Article Biochemistry & Molecular Biology

Molden: a pre- and post-processing program for molecular and electronic structures

G Schaftenaar et al.

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2000)