Interplay between non-covalent interactions in complexes and crystals with halogen bonds

The N⋯I halogen bond in substituted pyridines as viewed by the source function and delocalization indices

(2014) Ekaterina V. Bartashevich et al.   CHEMICAL PHYSICS LETTERS

Intermolecular Bonding Features in Solid Iodine

(2014) Federica Bertolotti et al.   CRYSTAL GROWTH & DESIGN

A Molecular Electrostatic Potential Analysis of Hydrogen, Halogen, and Dihydrogen Bonds

(2014) Neetha Mohan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

An anatomy of intramolecular atomic interactions in halogen-substituted trinitromethanes

(2014) Ekaterina V. Bartashevich et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Characterizing the multiple non-covalent interactions in N, S-heterocycles–diiodine complexes with focus on halogen bonding

(2014) E.V. Bartashevich et al.   Computational and Theoretical Chemistry

Type II halogen···halogen contacts are halogen bonds

(2014) Pierangelo Metrangolo et al.   IUCrJ

Noncovalent Interactions in Crystalline Picolinic Acid N-Oxide: Insights from Experimental and Theoretical Charge Density Analysis

(2013) Anastasia V. Shishkina et al.   CRYSTAL GROWTH & DESIGN

Synthon Modularity in Cocrystals of 4-Bromobenzamide with n-Alkanedicarboxylic Acids: Type I and Type II Halogen···Halogen Interactions

(2013) Srinu Tothadi et al.   CRYSTAL GROWTH & DESIGN

Halogen-bond interactions: a crystallographic basicity scale towards iodoorganic compounds

(2013) Jean-Yves Le Questel et al.   CRYSTENGCOMM

NCImilano: an electron-density-based code for the study of noncovalent interactions

(2013) Gabriele Saleh et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Halogen Bonds: Benchmarks and Theoretical Analysis

(2013) Sebastian Kozuch et al.   Journal of Chemical Theory and Computation

Which density functional is close to CCSD accuracy to describe geometry and interaction energy of small noncovalent dimers? A benchmark study using Gaussian09

(2013) Karunakaran Remya et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Cl···Cl Interactions in Molecular Crystals: Insights from the Theoretical Charge Density Analysis

(2013) Mikhail V. Vener et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Phosphorus As a Simultaneous Electron-Pair Acceptor in Intermolecular P···N Pnicogen Bonds and Electron-Pair Donor to Lewis Acids

(2013) Janet E. Del Bene et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Are Halogen Bonded Structures Electrostatically Driven?

(2013) Anthony J. Stone   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Crystal Engineering: From Molecule to Crystal

(2013) Gautam R. Desiraju   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Intramolecular halogen–halogen bonds?

(2013) Mikael P. Johansson et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Definition of the halogen bond (IUPAC Recommendations 2013)

(2013) Gautam R. Desiraju et al.   PURE AND APPLIED CHEMISTRY

The influence of substituent effect on noncovalent interactions in ternary complexes stabilized by hydrogen-bonding and halogen-bonding

(2013) Małgorzata Domagała et al.   Computational and Theoretical Chemistry

Halogen bonds in some dihalogenated phenols: applications to crystal engineering

(2013) Arijit Mukherjee et al.   IUCrJ

The Pnicogen Bond: Its Relation to Hydrogen, Halogen, and Other Noncovalent Bonds

(2012) Steve Scheiner   ACCOUNTS OF CHEMICAL RESEARCH

The halogen bond made visible: experimental charge density of a very short intermolecular Cl⋯Cl donor–acceptor contact

(2012) Ruimin Wang et al.   CHEMICAL COMMUNICATIONS

Homo- and heterochiral dimers (PHFX)2, X=Cl, CN, CH3, NC: To what extent do they differ?

(2012) Janet E. Del Bene et al.   CHEMICAL PHYSICS LETTERS

Sensitivity of pnicogen, chalcogen, halogen and H-bonds to angular distortions

(2012) Upendra Adhikari et al.   CHEMICAL PHYSICS LETTERS

Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory

(2012) Stefan Grimme   CHEMISTRY-A EUROPEAN JOURNAL

Revealing Non-covalent Interactions in Molecular Crystals through Their Experimental Electron Densities

(2012) Gabriele Saleh  et al.   CHEMISTRY-A EUROPEAN JOURNAL

Mutual Influence between Halogen Bonds and Cation-π Interactions: A Theoretical Study

(2012) Yunxiang Lu  et al.   CHEMPHYSCHEM

Concerted Interaction between Pnicogen and Halogen Bonds in XClFH2PNH3 (X=F, OH, CN, NC, and FCC)

(2012) Qing-Zhong Li et al.   CHEMPHYSCHEM

Charge Density Analysis and Topological Properties of Hal3-Synthons and Their Comparison with Competing Hydrogen Bonds

(2012) Mariya E. Brezgunova et al.   CRYSTAL GROWTH & DESIGN

Halogen bonding versuschalcogen and pnicogen bonding: a combined Cambridge structural database and theoretical study

(2012) Antonio Bauzá et al.   CRYSTENGCOMM

Sensitivity of noncovalent bonds to intermolecular separation: hydrogen, halogen, chalcogen, and pnicogen bonds

(2012) Steve Scheiner   CRYSTENGCOMM

Halogen bonding for rational drug design and new drug discovery

(2012) Yunxiang Lu et al.   Expert Opinion on Drug Discovery

Detailed comparison of the pnicogen bond with chalcogen, halogen, and hydrogen bonds

(2012) Steve Scheiner   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Cooperative and substitution effects in enhancing strengths of halogen bonds in FCl⋯CNX complexes

(2012) Qingzhong Li et al.   JOURNAL OF CHEMICAL PHYSICS

S···X halogen bonds and H···X hydrogen bonds in H2CS–XY (XY = FF, ClF, ClCl, BrF, BrCl, and BrBr) complexes: Cooperativity and solvent effect

(2012) Qingzhong Li et al.   JOURNAL OF CHEMICAL PHYSICS

Adsorption of Organic Molecules on Kaolinite from the Exchange-Hole Dipole Moment Dispersion Model

(2012) Erin R. Johnson et al.   Journal of Chemical Theory and Computation

Intermolecular hydrogen bond energies in crystals evaluated using electron density properties: DFT computations with periodic boundary conditions

(2012) M. V. Vener et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Nature of halogen bonding. A study based on the topological analysis of the Laplacian of the electron charge density and an energy decomposition analysis

(2012) Darío J. R. Duarte et al.   JOURNAL OF MOLECULAR MODELING

Molecular mechanical perspective on halogen bonding

(2012) Mahmoud A. A. Ibrahim   JOURNAL OF MOLECULAR MODELING

Halogen bond tunability II: the varying roles of electrostatic and dispersion contributions to attraction in halogen bonds

(2012) Kevin E. Riley et al.   JOURNAL OF MOLECULAR MODELING

Competition and Interplay between σ-Hole and π-Hole Interactions: A Computational Study of 1:1 and 1:2 Complexes of Nitryl Halides (O2NX) with Ammonia

(2012) Mohammad Solimannejad et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Energetic Effects between Halogen Bonds and Anion-π or Lone Pair-π Interactions: A Theoretical Study

(2012) Yunxiang Lu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

FCl:PCX Complexes: Old and New Types of Halogen Bonds

(2012) Ibon Alkorta et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Nature of a Hydride–Halogen Bond. A SAPT-, QTAIM-, and NBO-Based Study

(2012) Mirosław Jabłoński et al.   JOURNAL OF PHYSICAL CHEMISTRY A

AMBER Empirical Potential Describes the Geometry and Energy of Noncovalent Halogen Interactions Better than Advanced Semiempirical Quantum Mechanical Method PM6-DH2X

(2012) Mahmoud A. A. Ibrahim   JOURNAL OF PHYSICAL CHEMISTRY B

Halogen Bonding inside a Molecular Container

(2012) Hamdy S. El-Sheshtawy et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Interplay between halogen bonds and π–π stacking interactions: CSD search and theoretical study

(2012) Haiying Li et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Revealing non-covalent interactions in solids: NCI plots revisited

(2012) Alberto Otero-de-la-Roza et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Atomic dipole polarization in charge-transfer complexes with halogen bonding

(2012) E. V. Bartashevich et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Dimers and trimers of formamidine and its mono-halogenated analogues HNCHNHX, (X=H, Cl, Br, or I): A comparative study of resonance-assisted hydrogen and halogen bonds

(2012) Ruben D. Parra   Computational and Theoretical Chemistry

Halogen bond, hydrogen bond and N⋯C interaction – On interrelation among these three noncovalent interactions

(2012) Małgorzata Domagała et al.   Computational and Theoretical Chemistry

Non-covalent interaction via the reduced density gradient: Independent atom model vs experimental multipolar electron densities

(2012) Gabriele Saleh et al.   Computational and Theoretical Chemistry

Perspectives on halogen bonding and other σ-hole interactions: Lex parsimoniae (Occam’s Razor)

(2012) Peter Politzer et al.   Computational and Theoretical Chemistry

Commemorating Two Centuries of Iodine Research: An Interdisciplinary Overview of Current Research

(2011) Frithjof C. Küpper et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Relationships between interaction energy, intermolecular distance and electron density properties in hydrogen bonded complexes under external electric fields

(2011) I. Mata et al.   CHEMICAL PHYSICS LETTERS

The Diiodine Basicity Scale: Toward a General Halogen-Bond Basicity Scale

(2011) Christian Laurence et al.   CHEMISTRY-A EUROPEAN JOURNAL

Theoretical Study on Cooperativity Effects between Anion-π and Halogen-Bonding Interactions

(2011) Carolina Estarellas et al.   CHEMPHYSCHEM

Halogen Bonding in 2,5-Dichloro-1,4-benzoquinone: Insights from Experimental and Theoretical Charge Density Analysis

(2011) Venkatesha R. Hathwar et al.   CRYSTAL GROWTH & DESIGN

Charge Density Analysis of Heterohalogen (Cl···F) and Homohalogen (F···F) Intermolecular Interactions in Molecular Crystals: Importance of the Extent of Polarizability

(2011) Venkatesha R. Hathwar et al.   CRYSTAL GROWTH & DESIGN

Symmetrical Bifurcated Halogen Bond: Design and Synthesis

(2011) Baoming Ji et al.   CRYSTAL GROWTH & DESIGN

Approximations to complete basis set-extrapolated, highly correlated non-covalent interaction energies

(2011) Iain D. Mackie et al.   JOURNAL OF CHEMICAL PHYSICS

NCIPLOT: A Program for Plotting Noncovalent Interaction Regions

(2011) Julia Contreras-García et al.   Journal of Chemical Theory and Computation

Molecular mechanical study of halogen bonding in drug discovery

(2011) Mahmoud A. A. Ibrahim   JOURNAL OF COMPUTATIONAL CHEMISTRY

The cooperativity between hydrogen and halogen bond in the XY···HNC···XY (X, Y = F, Cl, Br) complexes

(2011) Qiang Zhao et al.   JOURNAL OF MOLECULAR MODELING

Polarization-induced σ-holes and hydrogen bonding

(2011) Matthias Hennemann et al.   JOURNAL OF MOLECULAR MODELING

σ-Holes, π-holes and electrostatically-driven interactions

(2011) Jane S. Murray et al.   JOURNAL OF MOLECULAR MODELING

Periodic Projector Augmented Wave Density Functional Calculations on the Hexachlorobenzene Crystal and Comparison with the Experimental Multipolar Charge Density Model

(2011) Emmanuel Aubert et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The Nature of the Interaction of Organoselenium Molecules with Diiodine

(2011) Timur I. Madzhidov et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Halogen−Hydride Interaction between Z−X (Z = CN, NC; X = F, Cl, Br) and H−Mg−Y (Y = H, F, Cl, Br, CH3)

(2011) Afshan Mohajeri et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Performance of the Density Matrix Functional Theory in the Quantum Theory of Atoms in Molecules

(2011) Marco García-Revilla et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Extremely short halogen bond: the nature and energy of iodine–oxygen interactions in crystalline iodic acid

(2011) Yulia V. Nelyubina et al.   MENDELEEV COMMUNICATIONS

Cooperativity between the hydrogen bonding and halogen bonding in F3CX ··· NCH(CNH) ··· NCH(CNH) complexes (X=Cl, Br)

(2011) Mohammad Solimannejad et al.   MOLECULAR PHYSICS

Halogen as halogen-bonding donor and hydrogen-bonding acceptor simultaneously in ring-shaped H3N·X(Y)·HF (X = Cl, Br and Y = F, Cl, Br) Complexes

(2011) Pan-Pan Zhou et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions

(2011) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Symmetry-adapted perturbation theory of intermolecular forces

(2011) Krzysztof Szalewicz   Wiley Interdisciplinary Reviews-Computational Molecular Science

Unexpected “amphoteric” character of the halogen bond: the charge density study of the co-crystal of N-methylpyrazine iodide with I2

(2010) Yulia V. Nelyubina et al.   CHEMICAL COMMUNICATIONS

Universal Features of the Electron Density Distribution in Hydrogen-Bonding Regions: A Comprehensive Study Involving H⋅⋅⋅X (X=H, C, N, O, F, S, Cl, π) Interactions

(2010) Ignasi Mata et al.   CHEMISTRY-A EUROPEAN JOURNAL

Directional tendencies of halogen and hydrogen bonds

(2010) Zenaida P. Shields et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

The nature of hydrogen bonds with divalent selenium compounds

(2010) Timur I. Madzhidov et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Structural and Thermodynamic Characteristics of the Exosite Binding Pocket on the Human BACE1: A Molecular Modeling Approach

(2010) Lucas J. Gutierrez et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Revealing Noncovalent Interactions

(2010) Erin R. Johnson et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Electron-density and electrostatic-potential features of orthorhombic chlorine trifluoride

(2010) Anastasia V. Shishkina et al.   MENDELEEV COMMUNICATIONS

Competition between hydrogen bond and halogen bond in complexes of formaldehyde with hypohalous acids

(2010) Qingzhong Li et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Theoretical investigation of the conformation, acidity, basicity and hydrogen bonding ability of halogenated ethers

(2010) Wiktor Zierkiewicz et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The halogen bond: an interim perspective

(2010) Anthony C. Legon   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Halogen bonding: an electrostatically-driven highly directional noncovalent interaction

(2010) Peter Politzer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Some measures for making halogen bonds stronger than hydrogen bonds in H2CS–HOX (X = F, Cl, and Br) complexes

(2010) Qing-Zhong Li et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Organoiodine complexes: Structural and functional variety

(2010) M. S. Chernov’yants et al.   RUSSIAN CHEMICAL BULLETIN

Anion–anion interactions: their nature, energy and role in crystal formation

(2010) Yulia V Nelyubina et al.   RUSSIAN CHEMICAL REVIEWS

Charge-transfer in Symmetry-Adapted Perturbation Theory

(2009) Anthony J. Stone et al.   CHEMICAL PHYSICS LETTERS

How molecules stick together in organic crystals: weak intermolecular interactions

(2009) Jack D. Dunitz et al.   CHEMICAL SOCIETY REVIEWS

Very Long-Range Effects: Cooperativity between Anion-π and Hydrogen-Bonding Interactions

(2009) Xavier Lucas et al.   CHEMPHYSCHEM

Effect of an external electric field on the dissociation energy and the electron density properties: The case of the hydrogen bonded dimer HF⋯HF

(2009) Ignasi Mata et al.   JOURNAL OF CHEMICAL PHYSICS

Halogen BondingA Novel Interaction for Rational Drug Design?

(2009) Yunxiang Lu et al.   JOURNAL OF MEDICINAL CHEMISTRY

Chlorotrinitromethane and its exceptionally short carbon–chlorine bond

(2009) Michael Göbel et al.   Nature Chemistry

Halogen bonds as orthogonal molecular interactions to hydrogen bonds

(2009) Andrea Regier Voth et al.   Nature Chemistry

Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry

(2009) John P. Perdew et al.   PHYSICAL REVIEW LETTERS

Atomic energy in the 'Atoms in Molecules' theory and its use for solving chemical problems

(2009) I S Bushmarinov et al.   RUSSIAN CHEMICAL REVIEWS

Ab initio study of the cooperativity between NH···N and NH···C hydrogen bonds in H3N–HNC–HNC complex

(2009) Baoan Gong et al.   THEORETICAL CHEMISTRY ACCOUNTS

Cooperativity in multiple unusual weak bonds

(2009) Ibon Alkorta et al.   THEORETICAL CHEMISTRY ACCOUNTS

Density Functionals with Broad Applicability in Chemistry

(2008) Yan Zhao et al.   ACCOUNTS OF CHEMICAL RESEARCH

Cooperativity between the Halogen Bond and the Hydrogen Bond in H3N⋅⋅⋅XY⋅⋅⋅HF Complexes (X, Y=F, Cl, Br)

(2008) Qingzhong Li et al.   CHEMPHYSCHEM

“Click” synthesis of isomeric compounds for assessing the efficiency of the bifurcated Br⋯NO2synthon

(2008) C. V. Ramana et al.   CRYSTENGCOMM

Revised Basis Sets for the LANL Effective Core Potentials

(2008) Lindsay E. Roy et al.   Journal of Chemical Theory and Computation

Investigations into the Nature of Halogen Bonding Including Symmetry Adapted Perturbation Theory Analyses

(2008) Kevin E. Riley et al.   Journal of Chemical Theory and Computation

Br···O Complexes as Probes of Factors Affecting Halogen Bonding: Interactions of Bromobenzenes and Bromopyrimidines with Acetone

(2008) Kevin E. Riley et al.   Journal of Chemical Theory and Computation

Understanding the magnitude and origin of bidentate charge-assisted halogen bonds of halo-perfluorocarbons and halo-hydrocarbons with halide anions

(2008) Qiao-Cui Shi et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Estimation of Dissociation Energy in Donor−Acceptor Complex AuCl·PPh3via Topological Analysis of the Experimental Electron Density Distribution Function

(2008) Alexandra O. Borissova et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Competition of Hydrogen Bonds and Halogen Bonds in Complexes of Hypohalous Acids with Nitrogenated Bases

(2008) Ibon Alkorta et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE

CHEMISTRY: Halogen Versus Hydrogen

(2008) P. Metrangolo et al.   SCIENCE