☆ 4.7 Article

Adaptive Aromaticity in 18e Metallapentalenes

INORGANIC CHEMISTRY (2023)

Related references

Note: Only part of the references are listed.

Article Chemistry, Organic

Adaptive aromaticity in osmapentalene and osmapyridinium complexes with carbone ligands

Feiying You et al.

Summary: This study used density functional theory (DFT) calculations to discover that osmapentalene and osmapyridinium complexes can exhibit adaptive aromaticity in both the S-0 and T-1 states, supported by various aromaticity indices. This finding expands the concept of adaptive aromaticity and invites experimental chemists to verify and enrich the field of aromatic organometallic chemistry.

JOURNAL OF PHYSICAL ORGANIC CHEMISTRY (2023)

Add to Collection

Review Multidisciplinary Sciences

The application of aromaticity and antiaromaticity to reaction mechanisms

Qin Zhu et al.

Summary: This review highlights the relationship between aromaticity and reaction mechanism, emphasizing the importance of computational chemistry in understanding aromaticity-driven reactions. Aromatizing a transition state/product or destabilizing a reactant by antiaromaticity can promote specific reactions. The article also discusses various specific reaction examples, including small-molecule activation, bond activation, rearrangement, and metathesis reactions.

FUNDAMENTAL RESEARCH (2023)

Add to Collection

Article Chemistry, Inorganic & Nuclear

Computational predictions of adaptive aromaticity for the design of singlet fission materials

Lu Lin et al.

Summary: The study reveals that adaptive aromaticity can serve as a potential approach for experimentalists and theoreticians to design singlet fission materials and enhance photovoltaic conversion efficiency.

INORGANIC CHEMISTRY FRONTIERS (2022)

Add to Collection

Article Chemistry, Physical

Retaining Huckel Aromaticity in the Triplet Excited State of Azobenzene

P. E. Swathi Krishna et al.

Summary: The potential concept of aromaticity in the relaxed lowest triplet state of azobenzene, a molecular switch, has been discussed using different aromaticity indices. The study reveals the presence of Huckel aromatic character in the relaxed T-1 state of azobenzene, as well as stilbene and N-diphenylmethanimine, highlighting the significance of excited-state aromaticity in the design of molecular switches.

CHEMPHYSCHEM (2022)

Add to Collection

Article Chemistry, Physical

Planar inorganic five-membered heterocycles with σ plus π dual aromaticity in both S0 and T1 states

Xiaojiao Gu et al.

Summary: This study reveals the presence of cyclic species that exhibit aromatic character in both the lowest singlet and triplet electronic states. The aromaticities in these states may stem from both sigma- and pi-electron delocalization, suggesting a novel adaptive sigma + pi dual aromaticity. These findings extend the concept of adaptive aromaticity to the field of inorganic chemistry.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2022)

Add to Collection

Article Chemistry, Multidisciplinary

Describing Chemical Reactivity with Frontier Molecular Orbitalets

Jincheng Yu et al.

Summary: This article emphasizes the importance of locality in physical space for understanding chemical reactivity. The concept of frontier molecular orbitalets (FMOLs) is introduced as a method for describing the reactivity of large systems. By locating the reactive region in chemical systems, FMOLs connect quantum mechanical treatments and chemical reactions. This approach provides insight into both energy and locality and has the potential for broad applications in the study of chemical reactions in large systems.

JACS AU (2022)

Add to Collection

Article Chemistry, Multidisciplinary

Structure, bonding and adaptive aromaticity in rhenium-oxo complexes: a DFT study

Qingfu Ye et al.

Summary: The study found that a series of rhenium-oxo complexes exhibit aromaticity in the ground state but may exhibit antiaromatic, nonaromatic, or aromatic character in the triplet state. Further research suggests that the (anti)aromaticity in the triplet state is determined by the spin electron localization.

NEW JOURNAL OF CHEMISTRY (2022)

Add to Collection

Article Chemistry, Inorganic & Nuclear

Adaptive Aromaticity in Metallasilapentalynes

Yuanyuan Huang et al.

Summary: In this study, it was demonstrated that metallasilapentalynes exhibit adaptive aromaticity in both the S-0 and T-1 states, in contrast to metallapentalynes which show aromaticity only in the S-0 state. The distinctive excitation patterns from pi to sigma* and pi to pi* molecular orbitals in metallasilapentalynes and metallapentalynes respectively may explain the sharp difference in aromaticity observed. Additionally, a series of metallasilapentalynes with adaptive aromaticity were predicted by tuning the ligands, expanding the family of adaptive aromatics for further experimental exploration.

ORGANOMETALLICS (2021)

Add to Collection

Article Chemistry, Inorganic & Nuclear

Adaptive aromaticity in 16-valence-electron metallazapentalenes

Rulin Qiu et al.

Summary: Based on Huckel's and Baird's rules, cyclic species generally exhibit aromaticity only in either the lowest singlet state or the lowest-lying triplet pi pi* excited state, with adaptive aromaticity in both states being rare. Density functional theory calculations were used to investigate the aromaticity of 16e metallapentalenes containing heteroatoms (N, O), revealing that metallazapentalenes display adaptive aromaticity while metalloxapentalenes do not show aromaticity in the S-0 and T-1 states.

DALTON TRANSACTIONS (2021)

Add to Collection

Article Chemistry, Multidisciplinary

Osmapentalyne and osmapentalene complexes containing boron monofluoride ligands: structure, bonding and adaptive aromaticity

Fangzhou Xu et al.

Summary: Research using density functional theory calculations revealed that the Os-B bond in metallapentalene and metallapentalyne complexes can be considered as single, double, or triple bond; similarities in aromaticity were found between CO complexes and BF complexes in the S-0 state, with potential for aromatic, nonaromatic, or antiaromatic behavior in the T-1 state. These findings could contribute to the development of adaptive aromaticity concept and BF chemistry.

NEW JOURNAL OF CHEMISTRY (2021)

Add to Collection

Article Chemistry, Organic

Substituent Effect on Triplet State Aromaticity of Benzene

Marija Baranac-Stojanovic

JOURNAL OF ORGANIC CHEMISTRY (2020)

Add to Collection

Article Chemistry, Physical

Bond Order Densities in Real Space

Jose Luis Casals-Sainz et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2020)

Add to Collection

Article Chemistry, Physical

Adaptive aromaticity in ruthenacycles

Dandan Chen et al.

THEORETICAL CHEMISTRY ACCOUNTS (2020)

Add to Collection

Article Chemistry, Multidisciplinary

Achieving Adaptive Aromaticity in Cyclo[10]carbon by Screening Cyclo[n]carbon (n=8-24)

Chenshu Dai et al.

CHEMISTRY-AN ASIAN JOURNAL (2020)

Add to Collection

Article Chemistry, Multidisciplinary

Singlet Fission in a Pyrrole-Fused Cross-Conjugated Skeleton with Adaptive Aromaticity

Long Wang et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2020)

Add to Collection

Article Chemistry, Multidisciplinary

Probing the Origin of Adaptive Aromaticity in 16-Valence-Electron Metallapentalenes

Dandan Chen et al.

CHEMISTRY-A EUROPEAN JOURNAL (2020)

Add to Collection

Article Chemistry, Physical

An sp-hybridized all-carboatomic ring, cyclo[18]carbon: Electronic structure, electronic spectrum, and optical nonlinearity

Zeyu Liu et al.

CARBON (2020)

Add to Collection

Article Chemistry, Multidisciplinary

Adaptive σ-Aromaticity in an Unsaturated Three-Membered Ring

Yuanyuan Huang et al.

CHEMISTRY-AN ASIAN JOURNAL (2020)

Add to Collection

Article Chemistry, Inorganic & Nuclear

Adaptive σ Aromaticity and Triplet Ground State in Tetraatomic Boron Species

Chenshu Dai et al.

ORGANOMETALLICS (2020)

Add to Collection

Article Chemistry, Physical

Relativity or aromaticity? A first-principles perspective of chemical shifts in osmabenzene and osmapentalene derivatives

Cina Foroutan-Nejad et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)

Add to Collection

Article Chemistry, Multidisciplinary

Dual Aromaticity in Both the T0 and S1 States: Osmapyridinium with Phosphonium Substituents

Ting Shen et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2019)

Add to Collection

Review Chemistry, Multidisciplinary

Unconventional Aromaticity in Organometallics: The Power of Transition Metals

Dandan Chen et al.

ACCOUNTS OF CHEMICAL RESEARCH (2019)

Add to Collection

Review Chemistry, Multidisciplinary

Carbolong Chemistry: A Story of Carbon Chain Ligands and Transition Metals

Congqing Zhu et al.

ACCOUNTS OF CHEMICAL RESEARCH (2018)

Add to Collection

Article Chemistry, Multidisciplinary

Adaptive aromaticity in So and T1 states of pentalene incorporating 16 valence electron osmium

Dandan Chen et al.

COMMUNICATIONS CHEMISTRY (2018)

Add to Collection

Article Chemistry, Multidisciplinary

Triplet State Aromaticity: NICS Criterion, Hyperconjugation, and Charge Effects

Hongchao Sun et al.

CHEMISTRY-AN ASIAN JOURNAL (2016)

Add to Collection

Article Chemistry, Multidisciplinary

One-Electron Images in Real Space: Natural Adaptive Orbitals

Marcos Menendez et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2015)

Add to Collection

Article Chemistry, Physical

N2 Reduction into Silylamine at Tridentate Phosphine/Mo Center: Catalysis and Mechanistic Study

Qian Liao et al.

ACS CATALYSIS (2015)

Add to Collection

Article Multidisciplinary Sciences

Planar Mobius aromatic pentalenes incorporating 16 and 18 valence electron osmiums

Congqing Zhu et al.

NATURE COMMUNICATIONS (2014)

Add to Collection

Article Chemistry, Multidisciplinary

Stabilization of anti-aromatic and strained five-membered rings with a transition metal

Congqing Zhu et al.

NATURE CHEMISTRY (2013)

Add to Collection

Article Chemistry, Physical

A hierarchy of chemical bonding indices in real space from reduced density matrices and cumulants

E. Francisco et al.

COMPUTATIONAL AND THEORETICAL CHEMISTRY (2013)

Add to Collection

Article Chemistry, Multidisciplinary

Structure and Reactivity of a Hafnocene μ-Nitrido Prepared From Dinitrogen Cleavage

Scott P. Semproni et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2012)

Add to Collection

Article Chemistry, Multidisciplinary

Multiwfn: A multifunctional wavefunction analyzer

Tian Lu et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2012)

Add to Collection

Article Chemistry, Multidisciplinary

Isolation and Hydrogenation of a Complex with a Terminal Iridium-Nitrido Bond

Julia Schoeffel et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2009)

Add to Collection

Article Chemistry, Physical

Aromaticity measures from fuzzy-atom bond orders (FBO).: The aromatic fluctuation (FLU) and the para-delocalization (PDI) indexes

E Matito et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2006)

Add to Collection

Article Chemistry, Organic

Which NICS aromaticity index for planar π rings is best?

H Fallah-Bagher-Shaidaei et al.

ORGANIC LETTERS (2006)

Add to Collection

Article Chemistry, Physical

Comparison of the AIM delocalization index and the Mayer and Fuzzy atom bond orders

E Matito et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2005)

Add to Collection

Review Chemistry, Multidisciplinary

Anisotropy of the induced current density (ACID), a general method to quantify and visualize electronic delocalization

D Geuenich et al.

CHEMICAL REVIEWS (2005)

Add to Collection

Review Chemistry, Multidisciplinary

Nucleus-independent chemical shifts (NICS) as an aromaticity criterion

ZF Chen et al.

CHEMICAL REVIEWS (2005)

Add to Collection

Article Chemistry, Physical

Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy

F Weigend et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)

Add to Collection

Article Chemistry, Physical

Overlap populations, bond orders and valences for 'fuzzy' atoms

I Mayer et al.

CHEMICAL PHYSICS LETTERS (2004)

Add to Collection

Review Chemistry, Inorganic & Nuclear

Nitrido and imido transition metal complexes of Groups 6-8

RA Eikey et al.

COORDINATION CHEMISTRY REVIEWS (2003)

Add to Collection

Article Chemistry, Multidisciplinary

The delocalization index as an electronic aromaticity criterion:: Application to a series of planar polycyclic aromatic hydrocarbons

J Poater et al.

CHEMISTRY-A EUROPEAN JOURNAL (2003)

Add to Collection

Article Chemistry, Physical

Delocalization of electrons in molecules

R Herges et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2001)

Add to Collection

© Peeref 2019-2024. All rights reserved.