Intermolecular Interactions of Organic Fluorine Seen in Perspective

Hydrogen Bond Acceptor Propensity of different Fluorine Atom Types: An Analysis of Experimentally‐ and Computationally‐derived Parameters

(2021) Anna Vulpetti et al.   CHEMISTRY-A EUROPEAN JOURNAL

Methyl groups as widespread Lewis bases in noncovalent interactions

(2021) Oliver Loveday et al.   Nature Communications

Supramolecular Perspective of Coordination Effects on Fluorine Interactions

(2021) Marija M. Petković Benazzouz et al.   CRYSTAL GROWTH & DESIGN

New Theoretical Insight into Fluorination and Fluorine–Fluorine Interactions as a Driving Force in Crystal Structures

(2020) Goran V. Janjić et al.   CRYSTAL GROWTH & DESIGN

Psi4 1.4: Open-source software for high-throughput quantum chemistry

(2020) Daniel G. A. Smith et al.   JOURNAL OF CHEMICAL PHYSICS

Identification of Noncompetitive Protein–Ligand Interactions for Structural Optimization

(2020) Andreas Tosstorff et al.   Journal of Chemical Information and Modeling

Non-Covalent Interactions Atlas Benchmark Data Sets 2: Hydrogen Bonding in an Extended Chemical Space

(2020) Jan Řezáč   Journal of Chemical Theory and Computation

DFT and IsoStar Analyses to Assess the Utility of σ‐ and π‐Hole Interactions for Crystal Engineering

(2020) Tiddo Jonathan Mooibroek   CHEMPHYSCHEM

The many faces of fluorine: Some noncovalent interactions of fluorine compounds

(2020) Jane S. Murray et al.   JOURNAL OF CHEMICAL THERMODYNAMICS

Nature of halogen‐centered intermolecular interactions in crystal growth and design: Fluorine‐centered interactions in dimers in crystalline hexafluoropropylene as a prototype

(2019) Arpita Varadwaj et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

On the Uselessness of Bond Paths Linking Distant Atoms and on the Violation of the Concept of Privileged Exchange Channels

(2019) Mirosław Jabłoński   ChemistryOpen

How Significant Are Unusual Protein–Ligand Interactions? Insights from Database Mining

(2019) Bernd Kuhn et al.   JOURNAL OF MEDICINAL CHEMISTRY

Why Bond Critical Points Are Not “Bond” Critical Points

(2018) Shant Shahbazian   CHEMISTRY-A EUROPEAN JOURNAL

Revealing Factors Influencing the Fluorine-Centered Non-Covalent Interactions in Some Fluorine-Substituted Molecular Complexes: Insights from First-Principles Studies

(2018) Arpita Varadwaj et al.   CHEMPHYSCHEM

On the significance of weak hydrogen bonds in crystal packing: a large databank comparison of polymorphic structures

(2018) Leonardo Lo Presti   CRYSTENGCOMM

On bond-critical points in QTAIM and weak interactions

(2018) Christian R. Wick et al.   JOURNAL OF MOLECULAR MODELING

A method to estimate statistical errors of properties derived from charge-density modelling

(2018) Bertrand Fournier et al.   Acta Crystallographica A-Foundation and Advances

Chalcogen Bonding: An Overview

(2018) Lukas Vogel et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Crystallographic and Computational Characterization of Methyl Tetrel Bonding in S-Adenosylmethionine-Dependent Methyltransferases

(2018) Raymond C. Trievel et al.   MOLECULES

Halogen bonds and σ-holes

(2017) Timothy Clark   FARADAY DISCUSSIONS

The Origin of Chalcogen-Bonding Interactions

(2017) Dominic J. Pascoe et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

New derivatives of fluorine-containing phenazines

(2017) Tatjana I. Filyakova et al.   MENDELEEV COMMUNICATIONS

The σ-hole revisited

(2017) Peter Politzer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Tetrel, pnictogen and chalcogen bonds identified in the gas phase before they had names: a systematic look at non-covalent interactions

(2017) Anthony C. Legon   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Halogen bonds and σ-holes

(2017) Timothy Clark   FARADAY DISCUSSIONS

The hydrogen bond between N—H or O—H and organic fluorine: favourable yes, competitive no

(2017) Robin Taylor   Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials

Is there a future for topological analysis in experimental charge-density research?

(2017) Birger Dittrich   Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials

Characterization of fluorine-centred `F...O' σ-hole interactions in the solid state

(2017) Abhishek Sirohiwal et al.   Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials

Atom interaction propensities of oxygenated chemical functions in crystal packings

(2017) Christian Jelsch et al.   IUCrJ

CrystalExplorer model energies and energy frameworks: extension to metal coordination compounds, organic salts, solvates and open-shell systems

(2017) Campbell F. Mackenzie et al.   IUCrJ

Tetrel Bonding Interactions

(2016) Antonio Bauzá et al.   CHEMICAL RECORD

Computer Modeling of Halogen Bonds and Other σ-Hole Interactions

(2016) Michal H. Kolář et al.   CHEMICAL REVIEWS

The Halogen Bond

(2016) Gabriella Cavallo et al.   CHEMICAL REVIEWS

To What Extent are “Atoms in Molecules” Structures of Hydrocarbons Reproducible from the Promolecule Electron Densities?

(2016) Zahra Alimohammadi Keyvani et al.   CHEMISTRY-A EUROPEAN JOURNAL

Weak Intermolecular Hydrogen Bonds with Fluorine: Detection and Implications for Enzymatic/Chemical Reactions, Chemical Properties, and Ligand/Protein Fluorine NMR Screening

(2016) Claudio Dalvit et al.   CHEMISTRY-A EUROPEAN JOURNAL

It Isn’t, It Is: The C–H···X (X = O, N, F, Cl) Interaction Really Is Significant in Crystal Packing

(2016) Robin Taylor   CRYSTAL GROWTH & DESIGN

Building Blocks of Crystal Engineering: A Large-Database Study of the Intermolecular Approach between C–H Donor Groups and O, N, Cl, or F Acceptors in Organic Crystals

(2016) Angelo Gavezzotti et al.   CRYSTAL GROWTH & DESIGN

The close interaction of a C F bond with a carbonyl π–system: Attractive, repulsive, or both?

(2016) Maxwell Gargiulo Holl et al.   JOURNAL OF FLUORINE CHEMISTRY

Electrostatically enhanced F⋯F interactions through hydrogen bonding, halogen bonding and metal coordination: an ab initio study

(2016) Antonio Bauzá et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The Cambridge Structural Database

(2016) Colin R. Groom et al.   Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials

Directionality of π-holes in nitro compounds

(2015) Antonio Bauzá et al.   CHEMICAL COMMUNICATIONS

Anion−π Interactions with Fluoroarenes

(2015) Michael Giese et al.   CHEMICAL REVIEWS

Does Fluorine Participate in Halogen Bonding?

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

The Bright Future of Unconventional σ/π-Hole Interactions

(2015) Antonio Bauzá et al.   CHEMPHYSCHEM

Quantifying the symmetry preferences of intermolecular interactions in organic crystal structures

(2015) Robin Taylor et al.   CRYSTENGCOMM

Inter- and intramolecular CF···co interactions on aliphatic and cyclohexane carbonyl derivatives

(2015) Rodrigo A. Cormanich et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Rational Design of Orthogonal Multipolar Interactions with Fluorine in Protein–Ligand Complexes

(2015) Jonathan Pollock et al.   JOURNAL OF MEDICINAL CHEMISTRY

Applications of Fluorine in Medicinal Chemistry

(2015) Eric P. Gillis et al.   JOURNAL OF MEDICINAL CHEMISTRY

NMR Investigations of Noncovalent Carbon Tetrel Bonds. Computational Assessment and Initial Experimental Observation

(2015) Scott A. Southern et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Likelihood of atom–atom contacts in crystal structures of halogenated organic compounds

(2015) Christian Jelsch et al.   IUCrJ

Fluorine as a Hydrogen-Bond Acceptor: Experimental Evidence and Computational Calculations

(2014) Claudio Dalvit et al.   CHEMISTRY-A EUROPEAN JOURNAL

Revealing the Polarizability of Organic Fluorine in the Trifluoromethyl Group: Implications in Supramolecular Chemistry

(2014) Venkatesha R. Hathwar et al.   CRYSTAL GROWTH & DESIGN

Which intermolecular interactions have a significant influence on crystal packing?

(2014) Robin Taylor   CRYSTENGCOMM

Levels of symmetry adapted perturbation theory (SAPT). I. Efficiency and performance for interaction energies

(2014) Trent M. Parker et al.   JOURNAL OF CHEMICAL PHYSICS

Chemical Assignment of Symmetry-Adapted Perturbation Theory Interaction Energy Components: The Functional-Group SAPT Partition

(2014) Robert M. Parrish et al.   Journal of Chemical Theory and Computation

Organic Fluorine as a Hydrogen-Bond Acceptor: Recent Examples and Applications

(2014) Jean-François Paquin et al.   SYNTHESIS-STUTTGART

The enrichment ratio of atomic contacts in crystals, an indicator derived from the Hirshfeld surface analysis

(2014) Christian Jelsch et al.   IUCrJ

Intramolecular OH⋅⋅⋅FC Hydrogen Bonding in Fluorinated Carbohydrates: CHF is a Better Hydrogen Bond Acceptor than CF2

(2013) Guy T. Giuffredi et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Tetrel-Bonding Interaction: Rediscovered Supramolecular Force?

(2013) Antonio Bauzá et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Experimental evidence for ‘carbon bonding’ in the solid state from charge density analysis

(2013) Sajesh P. Thomas et al.   CHEMICAL COMMUNICATIONS

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

(2013) Jiang Wang et al.   CHEMICAL REVIEWS

A cartography of the van der Waals territories

(2013) Santiago Alvarez   DALTON TRANSACTIONS

Halogen Bonds: Benchmarks and Theoretical Analysis

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

On the directionality of halogen bonding

(2013) Stefan M. Huber et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ethyl 6-(4-fluorophenyl)-4-hydroxy-2-sulfanylidene-4-trifluoromethyl-1,3-diazinane-5-carboxylate

(2012) Bao-Jun Huang et al.   ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE

Benchmark Calculations of Noncovalent Interactions of Halogenated Molecules

(2012) Jan Řezáč et al.   Journal of Chemical Theory and Computation

Hydrogen bonds with fluorine. Studies in solution, in gas phase and by computations, conflicting conclusions from crystallographic analyses

(2012) Hans-Jörg Schneider   Chemical Science

Putting Anion-π Interactions Into Perspective

(2011) Antonio Frontera et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Organic fluorine compounds: a great opportunity for enhanced materials properties

(2011) Ricarda Berger et al.   CHEMICAL SOCIETY REVIEWS

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

Role of organic fluorine in crystal engineering

(2011) Deepak Chopra et al.   CRYSTENGCOMM

Large-scale symmetry-adapted perturbation theory computations via density fitting and Laplace transformation techniques: Investigating the fundamental forces of DNA-intercalator interactions

(2011) Edward G. Hohenstein et al.   JOURNAL OF CHEMICAL PHYSICS

S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures

(2011) Jan Řezáč et al.   Journal of Chemical Theory and Computation

Bond lengths in organic and metal-organic compounds revisited: X—H bond lengths from neutron diffraction data

(2010) Frank H. Allen et al.   ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE

Fluorine-Protein Interactions and 19F NMR Isotropic Chemical Shifts: An Empirical Correlation with Implications for Drug Design

(2010) Claudio Dalvit et al.   ChemMedChem

On the hydrogen bond nature of the C–H⋯F interactions in molecular crystals. An exhaustive investigation combining a crystallographic database search and ab initio theoretical calculations

(2010) Emiliana D'Oria et al.   CRYSTENGCOMM

Experimental and theoretical study of uracil derivatives: the crucial role of weak fluorine–fluorine noncovalent interactions

(2010) Miquel Barceló-Oliver et al.   CRYSTENGCOMM

Density fitting of intramonomer correlation effects in symmetry-adapted perturbation theory

(2010) Edward G. Hohenstein et al.   JOURNAL OF CHEMICAL PHYSICS

Density fitting and Cholesky decomposition approximations in symmetry-adapted perturbation theory: Implementation and application to probe the nature of π-π interactions in linear acenes

(2010) Edward G. Hohenstein et al.   JOURNAL OF CHEMICAL PHYSICS

A Medicinal Chemist’s Guide to Molecular Interactions

(2010) Caterina Bissantz et al.   JOURNAL OF MEDICINAL CHEMISTRY

Halogen bonding: an electrostatically-driven highly directional noncovalent interaction

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

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

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

High-Performance Air-Stable n-Channel Organic Thin Film Transistors Based on Halogenated Perylene Bisimide Semiconductors

(2009) Rüdiger Schmidt et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Statistical survey of hydrogen-bond motifs in crystallographic special symmetry positions, and the influence of chirality of molecules in the crystal on the formation of hydrogen-bond ring motifs

(2008) Sagi Eppel et al.   ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE

MP2 and QCISD(T) study on the convergence of interaction energies of weak O–H⋯F–C, C–H⋯O, and C–H⋯F–C hydrogen bridges

(2008) Isabella Hyla-Kryspin et al.   CHEMICAL PHYSICS

The Many Roles for Fluorine in Medicinal Chemistry

(2008) William K. Hagmann   JOURNAL OF MEDICINAL CHEMISTRY

Fluorine in medicinal chemistry

(2007) Sophie Purser et al.   CHEMICAL SOCIETY REVIEWS