4.8 Review

Quantifying aromaticity with electron delocalisation measures

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 Multidisciplinary Sciences

Perspective The Many Guises of Aromaticity

Roald Hoffmann

AMERICAN SCIENTIST (2015)

Article Chemistry, Multidisciplinary

It Began with a Daydream: The 150th Anniversary of the Kekule Benzene Structure

Alan J. Rocke

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2015)

Article Chemistry, Physical

Electron delocalization index based on bond order orbitals

Dariusz W. Szczepanik et al.

CHEMICAL PHYSICS LETTERS (2014)

Review Chemistry, Multidisciplinary

Aromaticity from the Viewpoint of Molecular Geometry: Application to Planar Systems

Tadeusz M. Krygowski et al.

CHEMICAL REVIEWS (2014)

Review Chemistry, Multidisciplinary

Aromaticity in transition structures

Paul von Rague Schleyer et al.

CHEMICAL SOCIETY REVIEWS (2014)

Review Chemistry, Multidisciplinary

Conceptual DFT: chemistry from the linear response function

Paul Geerlings et al.

CHEMICAL SOCIETY REVIEWS (2014)

Review Chemistry, Multidisciplinary

The role of aromaticity in determining the molecular structure and reactivity of (endohedral metallo)fullerenes

Marc Garcia-Borras et al.

CHEMICAL SOCIETY REVIEWS (2014)

Article Chemistry, Organic

Aromaticity and Magnetic Properties of 1-and 2-Indenones and Their Aza Derivatives

Jordi Poater et al.

EUROPEAN JOURNAL OF ORGANIC CHEMISTRY (2014)

Article Chemistry, Physical

How far do electrons delocalize?

Benjamin G. Janesko et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

Article Chemistry, Physical

New Approximation to the Third-Order Density. Application to the Calculation of Correlated Multicenter Indices

Ferran Feixas et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)

Article Chemistry, Inorganic & Nuclear

Analysis of the Aromaticity of Five-Membered Heterometallacycles Containing Os, Ru, Rh, and Ir

Rafael Islas et al.

ORGANOMETALLICS (2014)

Article Chemistry, Multidisciplinary

Electrochemical control of the regioselectivity in the exohedral functionalization of C-60: the role of aromaticity

Marc Garcia-Borras et al.

CHEMICAL COMMUNICATIONS (2013)

Article Chemistry, Physical

An orbital localization criterion based on the topological analysis of the electron localization function

Ofelia B. Ona et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2013)

Article Chemistry, Physical

Communication: An approximation to Bader's topological atom

Pedro Salvador et al.

JOURNAL OF CHEMICAL PHYSICS (2013)

Review Chemistry, Multidisciplinary

Metalloaromaticity

Ferran Feixas et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2013)

Review Chemistry, Multidisciplinary

Forty years of Clar's aromatic pi-sextet rule

Miquel Sola

FRONTIERS IN CHEMISTRY (2013)

Article Chemistry, Multidisciplinary

Electronic Structure and Aromaticity of Graphene Nanoribbons

Francisco J. Martin-Martinez et al.

CHEMISTRY-A EUROPEAN JOURNAL (2012)

Article Chemistry, Physical

The linear response kernel of conceptual DFT as a measure of aromaticity

Nick Sablon et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)

Article Chemistry, Physical

Molecular structures of M2N22- (M and N = B, Al, and Ga) clusters using the gradient embedded genetic algorithm

Rafael Islas et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)

Article Chemistry, Multidisciplinary

EL: the new aromaticity measure based on one-electron density function

Justyna Dominikowska et al.

STRUCTURAL CHEMISTRY (2012)

Article Chemistry, Multidisciplinary

Open-shell spherical aromaticity: the 2N(2)+2N+1 (with S = N+1/2) rule

Jordi Poater et al.

CHEMICAL COMMUNICATIONS (2011)

Article Chemistry, Multidisciplinary

How Does Aromaticity Rule the Thermodynamic Stability of Hydroporphyrins?

Nicolas Otero et al.

CHEMISTRY-A EUROPEAN JOURNAL (2011)

Correction Chemistry, Multidisciplinary

Tuning Aromaticity in Trigonal Alkaline Earth Metal Clusters and Their Alkali Metal Salts (vol 30, pg 2764, 2009)

J. Oscar C. Jimenez-Halla et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)

Article Chemistry, Multidisciplinary

Performance of 3D-Space-Based Atoms-in-Molecules Methods for Electronic Delocalization Aromaticity Indices

Wouter Heyndrickx et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)

Article Chemistry, Organic

Routes of π-Electron Delocalization in 4-Substituted-1,2-benzoquinones

Halina Szatylowicz et al.

JOURNAL OF ORGANIC CHEMISTRY (2011)

Article Chemistry, Physical

New Link between Conceptual Density Functional Theory and Electron Delocalization

Eduard Matito et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2011)

Article Chemistry, Physical

Ab Initio Design of Chelating Ligands Relevant to Alzheimer's Disease: Influence of Metalloaromaticity

Albert Rimola et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2011)

Article Chemistry, Physical

Analysis of the Effects of N-Substituents on Some Aspects of the Aromaticity of Imidazoles and Pyrazoles

Carles Curutchet et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2011)

Article Chemistry, Physical

All-metal aromatic clusters M-4(2-) (M = B, Al, and Ga). Are pi-electrons distortive or not?

Jordi Poater et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)

Article Chemistry, Physical

Electron delocalization and aromaticity in low-lying excited states of archetypal organic compounds

Ferran Feixas et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)

Article Chemistry, Physical

Atomic shell structure based on inhomogeneity measures of the electron density

K. Wagner et al.

THEORETICAL CHEMISTRY ACCOUNTS (2011)

Article Chemistry, Physical

Thelinear response kernel of conceptual DFT as a measure of electron delocalisation

Nick Sablon et al.

CHEMICAL PHYSICS LETTERS (2010)

Article Chemistry, Physical

Not All That Has a Negative NICS Is Aromatic: The Case of the H-Bonded Cyclic Trimer of HF

Rafael Islas et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)

Article Chemistry, Physical

Electron Localization Function at the Correlated Level: A Natural Orbital Formulation

Ferran Feixas et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)

Article Chemistry, Multidisciplinary

Revealing Noncovalent Interactions

Erin R. Johnson et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)

Article Chemistry, Physical

Shannon entropy as a new measure of aromaticity, Shannon aromaticity

Siamak Noorizadeh et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)

Review Multidisciplinary Sciences

A Critical Assessment of the Performance of Magnetic and Electronic Indices of Aromaticity

Miquel Sola et al.

SYMMETRY-BASEL (2010)

Article Chemistry, Multidisciplinary

Chemical bonding and aromaticity in metalloporphyrins1,2

Ferran Feixas et al.

CANADIAN JOURNAL OF CHEMISTRY (2009)

Review Chemistry, Multidisciplinary

Tuning Aromaticity in Trigonal Alkaline Earth Metal Clusters and Their Alkali Metal Salts

J. Oscar C. Jimenez-Halla et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2009)

Review Chemistry, Multidisciplinary

Mobius aromaticity and antiaromaticity in expanded porphyrins

Zin Seok Yoon et al.

NATURE CHEMISTRY (2009)

Article Chemistry, Multidisciplinary

Aromaticity in Heterocyclic and inorganic benzene analogues

Simon C. A. H. Pierrefixe et al.

AUSTRALIAN JOURNAL OF CHEMISTRY (2008)

Article Chemistry, Physical

Ring-current aromaticity in open-shell systems

A. Soncini et al.

CHEMICAL PHYSICS LETTERS (2008)

Review Chemistry, Multidisciplinary

On the performance of some aromaticity indices:: A critical assessment using a test set

Ferran Feixas et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2008)

Article Chemistry, Physical

Aromaticity and Antiaromaticity in 4-, 6-, 8-, and 10-Membered Conjugated Hydrocarbon Rings

Simon C. A. H. Pierrefixe et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2008)

Article Chemistry, Physical

Analysis of Huckel's [4n+2] Rule through Electronic Delocalization Measures

Ferran Feixas et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2008)

Review Chemistry, Physical

Developing paradigms of chemical bonding: adaptive natural density partitioning

Dmitry Yu. Zubarev et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)

Review Chemistry, Physical

Block-localized wavefunction (BLW) method at the density functional theory (DFT) level

Yirong Mo et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2007)

Article Chemistry, Physical

Properties of aromaticity indices based on the one-electron density matrix

Jerzy Cioslowski et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2007)

Review Chemistry, Physical

Aromaticity of distorted benzene rings:: Exploring the validity of different indicators of aromaticity

Ferran Feixas et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2007)

Article Chemistry, Physical

Electron number probability distributions for correlated wave functions

E. Francisco et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Article Chemistry, Multidisciplinary

Unicorns in the world of chemical bonding models

Gernot Frenking et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2007)

Article Chemistry, Physical

Critical analysis of the local aromaticity concept in polyaromatic hydrocarbons

Patrick Bultinck

FARADAY DISCUSSIONS (2007)

Article Chemistry, Multidisciplinary

Aromaticity: Molecular-orbital picture of an intuitive concept

Simon C. A. H. Pierrefixe et al.

CHEMISTRY-A EUROPEAN JOURNAL (2007)

Article Chemistry, Multidisciplinary

delta aromaticity in [Ta3O3](-)

Hua-Jin Zhai et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2007)

Article Chemistry, Physical

Source function description of metal-metal bonding in d-block organometallic compounds

Carlo Gatti et al.

FARADAY DISCUSSIONS (2007)

Article Chemistry, Physical

Local aromaticity in natural nucleobases and their size-expanded benzo-fused derivatives

Oscar Huertas et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2006)

Review Chemistry, Multidisciplinary

An energetic measure of aromaticity and antiaromaticity based on the Pauling-Wheland resonance energies

YR Mo et al.

CHEMISTRY-A EUROPEAN JOURNAL (2006)

Article Chemistry, Physical

Aromaticity analysis of lithium cation/π complexes of aromatic systems

M Güell et al.

CHEMPHYSCHEM (2005)

Letter Chemistry, Physical

Local aromaticity of the lowest-lying singlet states of [n]acenes (n=6-9)

J Poater et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2005)

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)

Review Chemistry, Multidisciplinary

Description of electron delocalization via the analysis of molecular fields

G Merino et al.

CHEMICAL REVIEWS (2005)

Review Chemistry, Multidisciplinary

Sigma- and Pi-electron delocalization: Focus on substituent effects

TM Krygowski et al.

CHEMICAL REVIEWS (2005)

Review Chemistry, Multidisciplinary

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

ZF Chen et al.

CHEMICAL REVIEWS (2005)

Article Chemistry, Organic

Multicenter bond indices as a new measure of aromaticity in polycyclic aromatic hydrocarbons

P Bultinck et al.

JOURNAL OF PHYSICAL ORGANIC CHEMISTRY (2005)

Article Chemistry, Organic

Assessment of Clar's aromatic π-sextet rule by means of PDI, NICS and HOMA indicators of local aromaticity

G Portella et al.

JOURNAL OF PHYSICAL ORGANIC CHEMISTRY (2005)

Article Chemistry, Organic

Local Aromaticity of [n]acenes, [n]phenacenes, and [n]helicenes (n=1-9)

G Portella et al.

JOURNAL OF ORGANIC CHEMISTRY (2005)

Article Chemistry, Physical

The aromatic fluctuation index (FLU): A new aromaticity index based on electron delocalization

E Matito et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

Article Chemistry, Physical

A measure of electron localizability

M Kohout

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2004)

Article Chemistry, Physical

How electrons guard the space:: shape optimization with probability distribution criteria

E Cancès et al.

THEORETICAL CHEMISTRY ACCOUNTS (2004)

Article Chemistry, Physical

Sigma-pi separation of the electron localization function and aromaticity

JC Santos et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

Article Chemistry, Physical

Discrepancy between common local aromaticity measures in a series of carbazole derivatives

J Poater et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2004)

Article Chemistry, Physical

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

I Mayer et al.

CHEMICAL PHYSICS LETTERS (2004)

Article Chemistry, Physical

Electron localizability indicator for correlated wavefunctions. I. Parallel-spin pairs

M Kohout et al.

THEORETICAL CHEMISTRY ACCOUNTS (2004)

Article Chemistry, Organic

Relation between the substituent effect and aromaticity

TM Krygowski et al.

JOURNAL OF ORGANIC CHEMISTRY (2004)

Article Multidisciplinary Sciences

Synthesis of a Mobius aromatic hydrocarbon

D Ajami et al.

NATURE (2003)

Review Chemistry, Multidisciplinary

Valence charge concentrations, electron delocalization an β-agostic bonding in d0 metal alkyl complexes

W Scherer et al.

CHEMISTRY-A EUROPEAN JOURNAL (2003)

Review Chemistry, Multidisciplinary

An insight into the local aromaticities of polycyclic aromatic hydrocarbons and fullerenes

J Poater et al.

CHEMISTRY-A EUROPEAN JOURNAL (2003)

Article Chemistry, Multidisciplinary

Electron probability distribution in AIM and ELF basins

E Chamorro et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2003)

Article Chemistry, Organic

To what extent can aromaticity be defined uniquely?

MK Cyrañski et al.

JOURNAL OF ORGANIC CHEMISTRY (2002)

Review Chemistry, Multidisciplinary

Metallabenzenes

JR Bleeke

CHEMICAL REVIEWS (2001)

Review Chemistry, Multidisciplinary

Measuring aromaticity by NMR

RH Mitchell

CHEMICAL REVIEWS (2001)

Review Chemistry, Multidisciplinary

Structural aspects of aromaticity

TM Krygowski et al.

CHEMICAL REVIEWS (2001)

Review Chemistry, Multidisciplinary

σ-π energy separation in modern electronic theory for ground states of conjugated systems

K Jug et al.

CHEMICAL REVIEWS (2001)

Article Multidisciplinary Sciences

Observation of all-metal aromatic molecules

X Li et al.

SCIENCE (2001)

Article Chemistry, Physical

Chemical content of the kinetic energy density

HL Schmider et al.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2000)

Review Chemistry, Organic

Aromaticity:: A theoretical concept of immense practical importance

TM Krygowski et al.

TETRAHEDRON (2000)

Article Chemistry, Physical

Correlation of bond orders and softnesses

JG Angyán

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2000)

Article Chemistry, Physical

Multicenter bond indices as a measure of aromaticity

M Giambiagi et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2000)