Unusual bonding modes of perfluorobenzene in its polymeric (dimeric, trimeric and tetrameric) forms: entirely negative fluorine interacting cooperatively with entirely negative fluorine

Extended Halogen Bonding between Fully Fluorinated Aromatic Molecules

(2015) Shigeki Kawai et al.   ACS Nano

Observation of a reversible isomorphous phase transition and an interplay of “σ-holes” and “π-holes” in Fmoc-Leu-ψ[CH2-NCS]

(2015) Rumpa Pal et al.   CHEMICAL COMMUNICATIONS

Does Fluorine Participate in Halogen Bonding?

(2015) Kiamars Eskandari et al.   CHEMISTRY-A EUROPEAN JOURNAL

Fluorines in tetrafluoromethane as halogen bond donors: Revisiting address the nature of the fluorine'sσhole

(2015) Arpita Varadwaj et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Double Hole–Lump Interaction between Halogen Atoms

(2015) Darío J. R. Duarte et al.   JOURNAL OF PHYSICAL CHEMISTRY A

NCI analysis of the interaction cation⋯π in complexes with molecular bowls derived from fullerene

(2015) Iván González-Veloso et al.   Computational and Theoretical Chemistry

Halogen Bonds in Crystal Engineering: Like Hydrogen Bonds yet Different

(2014) Arijit Mukherjee et al.   ACCOUNTS OF CHEMICAL RESEARCH

Sigma-hole cooperativity in anionic [FX⋯CH3⋯YF]− (X, Y=Cl, Br) complexes

(2014) Sean A.C. McDowell   CHEMICAL PHYSICS LETTERS

Understanding the Fundamental Role of π/π, σ/σ, and σ/π Dispersion Interactions in Shaping Carbon-Based Materials

(2014) Mercedes Alonso et al.   CHEMISTRY-A EUROPEAN JOURNAL

Benchmark Theoretical Study of the π–π Binding Energy in the Benzene Dimer

(2014) Evangelos Miliordos et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Analysis of CF···FC Interactions on Cyclohexane and Naphthalene Frameworks

(2014) Rodrigo A. Cormanich et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Metal Hydrides Form Halogen Bonds: Measurement of Energetics of Binding

(2014) Dan A. Smith et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The enhancing effects of group V σ-hole interactions on the F⋯O halogen bond

(2014) Wei Li et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Significant evidence of C⋯O and C⋯C long-range contacts in several heterodimeric complexes of CO with CH3–X, should one refer to them as carbon and dicarbon bonds!

(2014) Pradeep R. Varadwaj et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

An anatomy of intramolecular atomic interactions in halogen-substituted trinitromethanes

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

The effect of atomic ions on model σ-hole bonded complexes of AH3Y (A = C, Si, Ge; Y = F, Cl, Br)

(2014) Sean A. C. McDowell et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Density functional theory and Bader's atoms-in-molecules theory: towards a vivid dialogue

(2014) Vincent Tognetti et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Halogen bonding interaction of chloromethane with several nitrogen donating molecules: addressing the nature of the chlorine surface σ-hole

(2014) Pradeep R. Varadwaj et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A theoretical evidence for mutual influence between S···N(C) and hydrogen/lithium/halogen bonds: competition and interplay between π-hole and σ-hole interactions

(2014) Mehdi D. Esrafili et al.   STRUCTURAL CHEMISTRY

σ-Hole Interactions of Covalently-Bonded Nitrogen, Phosphorus and Arsenic: A Survey of Crystal Structures

(2014) Peter Politzer et al.   Crystals

The Halogen Bond in the Design of Functional Supramolecular Materials: Recent Advances

(2013) Arri Priimagi et al.   ACCOUNTS OF CHEMICAL RESEARCH

Fluorine in Pharmaceutical Industry: Fluorine-Containing Drugs Introduced to the Market in the Last Decade (2001–2011)

(2013) Jiang Wang et al.   CHEMICAL REVIEWS

Halogen Bonding: An Interim Discussion

(2013) Peter Politzer et al.   CHEMPHYSCHEM

A cartography of the van der Waals territories

(2013) Santiago Alvarez   DALTON TRANSACTIONS

Quantum topology phase diagrams for molecules, clusters, and solids

(2013) Samantha Jenkins   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Observation of exclusively π-stacked heterodimer of indole and hexafluorobenzene in the gas phase

(2013) Sumit Kumar et al.   JOURNAL OF CHEMICAL PHYSICS

On the physical role of exchange in the formation of an intramolecular bond path between two electronegative atoms

(2013) Vincent Tognetti et al.   JOURNAL OF CHEMICAL PHYSICS

Halogen Bonds: Benchmarks and Theoretical Analysis

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

Are Bond Critical Points Really Critical for Hydrogen Bonding?

(2013) Joseph R. Lane et al.   Journal of Chemical Theory and Computation

Insights into the strength and nature of carbene···halogen bond interactions: a theoretical perspective

(2013) Mehdi D. Esrafili et al.   JOURNAL OF MOLECULAR MODELING

Physical Nature of Interactions in ZnII Complexes with 2,2′-Bipyridyl: Quantum Theory of Atoms in Molecules (QTAIM), Interacting Quantum Atoms (IQA), Noncovalent Interactions (NCI), and Extended Transition State Coupled with Natural Orbitals for Chemical Valence (ETS-NOCV) Comparative Studies

(2013) Ignacy Cukrowski et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Intramolecular halogen–halogen bonds?

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

Halogen bonding and other σ-hole interactions: a perspective

(2013) Peter Politzer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Tetrel bond–σ-hole bond as a preliminary stage of the SN2 reaction

(2013) Sławomir J. Grabowski   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Definition of the halogen bond (IUPAC Recommendations 2013)

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

Can a Single Molecule of Water be Completely Isolated Within the Subnano-Space Inside the Fullerene C60Cage? A Quantum Chemical Prospective

(2012) Arpita Varadwaj et al.   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

Halogen bonding at work: recent applications in synthetic chemistry and materials science

(2012) Franck Meyer et al.   CRYSTENGCOMM

An electronic structure theory investigation of the physical chemistry of the intermolecular complexes of cyclopropenylidene with hydrogen halides

(2012) Pradeep R. Varadwaj et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Principles and Applications of Halogen Bonding in Medicinal Chemistry and Chemical Biology

(2012) Rainer Wilcken et al.   JOURNAL OF MEDICINAL CHEMISTRY

Quantitative analysis of molecular surface based on improved Marching Tetrahedra algorithm

(2012) Tian Lu et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Solvent effect on halogen bonding: The case of the I⋯O interaction

(2012) Alessandra Forni et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Halogen bonding (X-bonding): A biological perspective

(2012) Matthew R. Scholfield et al.   PROTEIN SCIENCE

The shape of the halogen atom—anisotropy of electron distribution and its dependence on basis set and method used

(2012) Barbara Bankiewicz et al.   STRUCTURAL CHEMISTRY

A theoretical investigation on the nature of Cl⋯N and Br⋯N halogen bonds in FArX⋯NCY complexes (X=Cl, Br and Y=H, F, Cl, Br, OH, NH2, CH3 and CN)

(2012) Mehdi D. Esrafili et al.   Computational and Theoretical Chemistry

Benchmarking Density Functional Methods against the S66 and S66x8 Datasets for Non-Covalent Interactions

(2011) Lars Goerigk et al.   CHEMPHYSCHEM

Fluorine-Centered Halogen Bonding: A Factor in Recognition Phenomena and Reactivity

(2011) Pierangelo Metrangolo et al.   CRYSTAL GROWTH & DESIGN

Is Organic Fluorine Really “Not” Polarizable?

(2011) Deepak Chopra   CRYSTAL GROWTH & DESIGN

The fluorine atom as a halogen bond donor, viz. a positive site

(2011) Pierangelo Metrangolo et al.   CRYSTENGCOMM

NCIPLOT: A Program for Plotting Noncovalent Interaction Regions

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

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

Conformational Analysis of 18-Azacrown-6 and Its Bonding with Late First Transition Series Divalent Metals: Insight from DFT Combined with NPA and QTAIM Analyses

(2011) Pradeep R. Varadwaj et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Spanning QTAIM topology phase diagrams of water isomers W4, W5 and W6

(2011) Samantha Jenkins et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Fluorine in health care: Organofluorine containing blockbuster drugs

(2010) David O’Hagan   JOURNAL OF FLUORINE CHEMISTRY

Revealing Noncovalent Interactions

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

The physical chemistry of coordinated aqua-, ammine-, and mixed-ligand Co2+ complexes: DFT studies on the structure, energetics, and topological properties of the electron density

(2010) Pradeep R. Varadwaj 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

Theoretical evaluation of the nature and strength of the F···F intermolecular interactions present in fluorinated hydrocarbons

(2010) Reyes Malavé Osuna et al.   THEORETICAL CHEMISTRY ACCOUNTS

Fluorine Bonding — How Does It Work In Protein−Ligand Interactions?

(2009) Peng Zhou et al.   Journal of Chemical Information and Modeling

Energy decomposition analysis of covalent bonds and intermolecular interactions

(2009) Peifeng Su et al.   JOURNAL OF CHEMICAL PHYSICS

Through-Space Effects of Substituents Dominate Molecular Electrostatic Potentials of Substituted Arenes

(2009) Steven E. Wheeler et al.   Journal of Chemical Theory and Computation

Halogen BondingA Novel Interaction for Rational Drug Design?

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

Hydrogen bonding interactions in PN···HX complexes: DFT and ab initio studies of structure, properties and topology

(2009) Pradeep Risikrishna Varadwaj   JOURNAL OF MOLECULAR MODELING

Polar Covalent Bonds: An AIM Analysis of S,O Bonds

(2009) Ian Love   JOURNAL OF PHYSICAL CHEMISTRY A

Bond Paths Are Not Chemical Bonds

(2009) Richard F. W. Bader   JOURNAL OF PHYSICAL CHEMISTRY A

Origin of substituent effects in edge-to-face aryl–aryl interactions

(2009) Steven E. Wheeler et al.   MOLECULAR PHYSICS

Density Functionals with Broad Applicability in Chemistry

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

Combining metals with halogen bonds

(2008) Lee Brammer et al.   CRYSTENGCOMM

Assessment of the Performance of the M05−2X and M06−2X Exchange-Correlation Functionals for Noncovalent Interactions in Biomolecules

(2008) Edward G. Hohenstein 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

Expansion of the σ-hole concept

(2008) Jane S. Murray et al.   JOURNAL OF MOLECULAR MODELING

Modeling π–π Interactions with the Effective Fragment Potential Method: The Benzene Dimer and Substituents

(2008) Toni Smith et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Substituent Effects in the Benzene Dimer are Due to Direct Interactions of the Substituents with the Unsubstituted Benzene

(2008) Steven E. Wheeler et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY