Halogen Bonds: Benchmarks and Theoretical Analysis.

scientific article published on 25 March 2013

Halogen Bonds: Benchmarks and Theoretical Analysis. is …
instance of (P31):
scholarly articleQ13442814

External links are
P356DOI10.1021/CT301064T
P698PubMed publication ID26583543
P5875ResearchGate publication ID263961694

P50authorSebastian KozuchQ48049761
Jan M.L. MartinQ58686133
P2093author name stringJan M L Martin
P433issue4
P921main subjectcomputational benchmarkQ125963897
P304page(s)1918-1931
P577publication date2013-03-25
P1433published inJournal of Chemical Theory and ComputationQ1768377
P1476titleHalogen Bonds: Benchmarks and Theoretical Analysis
P478volume9

Reverse relations

cites work (P2860)
Q35875798A computationally efficient double hybrid density functional based on the random phase approximation
Q47565726A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions
Q39232043A new turn in codon-anticodon selection through halogen bonds.
Q40957448A quantum mechanics-based halogen bonding scoring function for protein-ligand interactions
Q52673686About the nature of halogen bond interaction under the spatial confinement.
Q85412613An ab initio study on tunability of σ-hole interactions in XHS:PH2Y and XH2P:SHY complexes (X = F, Cl, Br; Y = H, OH, OCH3, CH3, C2H5, and NH2)
Q37591354An extended N-H bond, driven by a conserved second-order interaction, orients the flavin N5 orbital in cholesterol oxidase
Q89944078Application of Halogen Bonding to Organocatalysis: A Theoretical Perspective
Q42176484Appointing silver and bronze standards for noncovalent interactions: a comparison of spin-component-scaled (SCS), explicitly correlated (F12), and specialized wavefunction approaches.
Q57744745Asymmetric bifurcated halogen bonds
Q38978670Benchmarking DFT methods with small basis sets for the calculation of halogen-bond strengths.
Q87133063Concerted halogen bonding and orthogonal metal-halogen interactions in dimers of lithium formamidinate and halogenated formamidines: an ab initio study
Q37714199Cooperative effects and optimal halogen bonding motifs for self-assembling systems
Q51615084Cooperative effects between halogen bonds and pnicogen bonds in XBr∙∙∙OFH2P∙∙∙NH3 (X = F, Cl, CN, NC, OH, and NO2) complexes.
Q50674543Designer Metallic Acceptor-Containing Halogen Bonds: General Strategies.
Q46699500Effective empirical corrections for basis set superposition error in the def2-SVPD basis: gCP and DFT-C.
Q42209969Effects of the protonation state in the interaction of an HIV-1 reverse transcriptase (RT) amino acid, Lys101, and a non nucleoside RT inhibitor, GW420867X.
Q90291414Electrostatics and polarization determine the strength of the halogen bond: a red card for charge transfer
Q38629291Experimental Reference Data for Hexafluorinated Propanol by Exploring an Unusual Intermolecular Torsional Balance.
Q35862889Fast, accurate evaluation of exact exchange: The occ-RI-K algorithm
Q46313955Frustrated Lewis Trios and Long-Range Hole Interactions: A Combined Structural and Theoretical Study of LB-AX3 ⋅⋅⋅LB and LB⋅⋅⋅AX3 ⋅⋅⋅LB (A=B, Al, Ga, In) Systems
Q91692357Halogen Bonding from the Bonding Perspective with Considerations for Mechanisms of Thyroid Hormone Activation and Inhibition
Q46371303Halogen Bonds in Novel Polyhalogen Monoanions.
Q92527762Halogen and Hydrogen Bonding in Halogenabenzene/NH3 Complexes Compared Using Next-Generation QTAIM
Q54438775Halogen bonds with benzene: an assessment of DFT functionals.
Q60920981Halogen-bonded cocrystallization with phosphorus, arsenic and antimony acceptors
Q35181268Halogen-enriched fragment libraries as chemical probes for harnessing halogen bonding in fragment-based lead discovery
Q39292017Highly Selective Halide Receptors Based on Chalcogen, Pnicogen, and Tetrel Bonds
Q48053122Hydrogen- and Halogen-Bonds between Ions of like Charges: Are They Anti-Electrostatic in Nature?
Q92941237Interplay between Gold(I)-Ligand Bond Components and Hydrogen Bonding: A Combined Experimental/Computational Study
Q43759660Intramolecular halogen-halogen bonds?
Q92677679Is There a Single Ideal Parameter for Halogen-Bonding-Based Lewis Acidity?
Q28830973Isolation and evolution of labile sulfur allotropes via kinetic encapsulation in interactive porous networks
Q92933031Lewis Base Activation of Lewis Acid: A Detailed Bond Analysis
Q36611277Molecular orbital analysis of the hydrogen bonded water dimer
Q48048353Multicenter (FX)n/NH₃ Halogen Bonds (X = Cl, Br and n = 1-5). QTAIM Descriptors of the Strength of the X∙∙∙N Interaction.
Q48051062Nature of the guest-host interactions for dibromine in the T, P, and H clathrate cages
Q42315611Neutral iodotriazoles as scaffolds for stable halogen-bonded assemblies in solution
Q53157762Noncovalent Halogen Bonding as a Mechanism for Gas-Phase Clustering.
Q57793418On the Power of Geometry over Tetrel Bonds
Q58444964On the origin of the substantial stabilisation of the electron-donor 1,3-dithiole-2-thione-4-carboxyclic acid⋯I2 and DABCO⋯I2 complexes
Q57742532Organische Chemie 2013
Q90598709Phosphine Oxides as Spectroscopic Halogen Bond Descriptors: IR and NMR Correlations with Interatomic Distances and Complexation Energy
Q50963640Quantifying electro/nucleophilicity by partitioning the dual descriptor.
Q36293455Quantifying the Effects of Halogen Bonding by Haloaromatic Donors on the Acceptor Pyrimidine
Q48096715Quantum Chemical Dissection of the Shortest P=O⋅⋅⋅I Halogen Bond: The Decisive Role of Crystal Packing Effects.
Q92257970Relationships between Interaction Energy and Electron Density Properties for Homo Halogen Bonds of the [(A)nY-X···X-Z(B)m] Type (X = Cl, Br, I)
Q52640845Revealing Factors Influencing the Fluorine-Centered Non-Covalent Interactions in Some Fluorine-Substituted Molecular Complexes: Insights from First-Principles Studies.
Q53914412Roles of the scalar and vector components of the solvation effects on the vibrational properties of hydrogen- or halogen-bond accepting stretching modes.
Q90982209Scaffold Effects on Halogen Bonding Strength
Q90108433Selective Carboxylate Recognition Using Urea-Functionalized Unclosed Cryptands: Mild Synthesis and Complexation Studies
Q90448211Separation of halogenated benzenes enabled by investigation of halogen-π interactions with carbon materials
Q48275800Should "anion-π interactions" be called "anion-σ interactions"? A revision of the origin of some hole-bonds and their nomenclature
Q48932617Spin-component-scaled double hybrids: An extensive search for the best fifth-rung functionals blending DFT and perturbation theory.
Q46684100Stabilizing Otherwise Unstable Anions with Halogen Bonding.
Q28830478Substituent Effects on the [N-I-N](+) Halogen Bond
Q89362963Survival of the most transferable at the top of Jacob's ladder: Defining and testing the ωB97M(2) double hybrid density functional
Q100938825The HOX···SO2 (X = F, Cl, Br, I) Binary Complexes: Implications for Atmospheric Chemistry
Q28077775The Halogen Bond
Q47966551The anomalous halogen bonding interactions between chlorine and bromine with water in clathrate hydrates
Q50216726The electronic mechanism ruling the dihydrogen bonds and halogen bonds in weakly bound systems of H3SiH···HOX and H 3SiH···XOH (X = F, Cl, and Br).
Q53107566The generalized maximum hardness principle revisited and applied to atoms and molecules.
Q36203959The intrinsic strength of the halogen bond: electrostatic and covalent contributions described by coupled cluster theory
Q93006635Theoretical Description of R-X⋯NH3 Halogen Bond Complexes: Effect of the R Group on the Complex Stability and Sigma-Hole Electron Depletion
Q57564963To bend or not to bend – are heteroatom interactions within conjugated molecules effective in dictating conformation and planarity?
Q53508528Unusual bonding modes of perfluorobenzene in its polymeric (dimeric, trimeric and tetrameric) forms: entirely negative fluorine interacting cooperatively with entirely negative fluorine.

Search more.