scholarly article | Q13442814 |
P356 | DOI | 10.1021/CT8004134 |
P698 | PubMed publication ID | 26609829 |
P50 | author | Pavel Hobza | Q17227451 |
P2093 | author name string | Kevin E Riley | |
Jane S Murray | |||
Peter Politzer | |||
Monica C Concha | |||
P433 | issue | 1 | |
P304 | page(s) | 155-163 | |
P577 | publication date | 2008-12-18 | |
P1433 | published in | Journal of Chemical Theory and Computation | Q1768377 |
P1476 | title | Br···O Complexes as Probes of Factors Affecting Halogen Bonding: Interactions of Bromobenzenes and Bromopyrimidines with Acetone | |
P478 | volume | 5 |
Q34302601 | (2E)-1-(1,3-Benzodioxol-5-yl)-3-(2-bromo-phen-yl)prop-2-en-1-one. |
Q41687880 | A Halogen-Bond-Induced Triple Helicate Encapsulates Iodide |
Q40957448 | A quantum mechanics-based halogen bonding scoring function for protein-ligand interactions |
Q44792268 | A theoretical investigation of the characteristics of hydrogen/halogen bonding interactions in dibromo-nitroaniline |
Q86275126 | An ab initio study on the concerted interaction between chalcogen and pnicogen bonds |
Q47362081 | Characterization of chalcogen bonding interactions via an in-depth conceptual quantum chemical analysis |
Q87269262 | Characterization of halogen···halogen interactions in crystalline dihalomethane compounds (CH2Cl2, CH2Br2 and CH2I2): a theoretical study |
Q46324304 | Characterizing the interplay of Pauli repulsion, electrostatics, dispersion and charge transfer in halogen bonding with energy decomposition analysis |
Q92054725 | Classical Pauli repulsion: An anisotropic, atomic multipole model |
Q48370229 | Competition between Halogen, Hydrogen and Dihydrogen Bonding in Brominated Carboranes. |
Q58176659 | Competition between halogen, dihalogen and hydrogen bonds in bromo- and iodomethanol dimers |
Q51090131 | Cooperation and competition between halogen bonding and van der Waals forces in supramolecular engineering at the aliphatic hydrocarbon/graphite interface: position and number of bromine group effects. |
Q92542509 | Could Quantum Mechanical Properties Be Reflected on Classical Molecular Dynamics? The Case of Halogenated Organic Compounds of Biological Interest |
Q51034290 | Could the "Janus-like" properties of the halobenzene CX bond (X=Cl, Br) be leveraged to enhance molecular recognition? |
Q86854343 | Does single-electron chalcogen bond exist? Some theoretical insights |
Q36956735 | ETS-NOCV description of σ-hole bonding |
Q46842786 | Effect of superalkali substituents on the strengths and properties of hydrogen and halogen bonds |
Q91304566 | Electrostatics and Polarization in σ- and π-Hole Noncovalent Interactions: An Overview |
Q88034302 | Enhancing effects of hydrogen/halogen bonds on σ-hole interactions involving ylide |
Q85897888 | Enhancing the hydrogen bond between the bridged hydrogen atom of diborane and ammonia |
Q85884991 | Exploring surface reactivity of phosphorous-doped (6,0) and (4,4) BC3 nanotubes: a DFT study |
Q47162627 | Exploring the (Very Flat) Potential Energy Landscape of R-Br⋅⋅⋅π Interactions with Accurate CCSD(T) and SAPT Techniques. |
Q45062963 | Gas phase hydration of halogenated benzene cations. Is it hydrogen or halogen bonding? |
Q40298436 | Halogen and Hydrogen Bonding Benzothiophene Diol Derivatives: A Study Using ab initio Calculations and X-Ray Crystal Structure Measurements |
Q58176525 | Halogen bond tunability I: the effects of aromatic fluorine substitution on the strengths of halogen-bonding interactions involving chlorine, bromine, and iodine |
Q44079637 | Halogen bond tunability II: the varying roles of electrostatic and dispersion contributions to attraction in halogen bonds. |
Q48290233 | Halogen bonded complexes between volatile anaesthetics (chloroform, halothane, enflurane, isoflurane) and formaldehyde: a theoretical study |
Q38066153 | Halogen bonding (X-bonding): a biological perspective. |
Q27673373 | Halogen bonding at the active sites of human cathepsin L and MEK1 kinase: efficient interactions in different environments |
Q43569323 | Halogen bonding in ligand-receptor systems in the framework of classical force fields |
Q44182718 | Halogen bonding interaction of chloromethane with several nitrogen donating molecules: addressing the nature of the chlorine surface σ-hole |
Q85884659 | Halogen bonding: an interim discussion |
Q53542270 | Halogen bonds enhanced by σ-hole and π-hole interactions: a comparative study on cooperativity and competition effects between X∙∙∙N and S∙∙∙N interactions in H3N∙∙∙XCN∙∙∙SF2 and H 3N∙∙∙XCN∙∙∙SO2 complexes (X = F, Cl, Br and I). |
Q58444960 | Halogen bonds in crystal TTF derivatives: an ab initio quantum mechanical study |
Q54438775 | Halogen bonds with benzene: an assessment of DFT functionals. |
Q52845093 | Halogen transfer through halogen bonds in halogen-bound ammonia homodimers. |
Q58880808 | Halogen-Bonding Interactions with π Systems: CCSD(T), MP2, and DFT Calculations |
Q35181268 | Halogen-enriched fragment libraries as chemical probes for harnessing halogen bonding in fragment-based lead discovery |
Q87485663 | Hydrogen Bonding between Metal-Ion Complexes and Noncoordinated Water: Electrostatic Potentials and Interaction Energies |
Q54449658 | Hydrogen and halogen bonding drive the orthogonal self-assembly of an organic framework possessing 2D channels. |
Q51817037 | Influence of substituents on the nature of metal⋯π interaction and its cooperativity with halogen bond. |
Q86255710 | Insights into the strength and nature of carbene···halogen bond interactions: a theoretical perspective |
Q85326297 | Interplay between halogen bonds and hydrogen bonds in OH/SH···HOX···HY (X = Cl, Br; Y = F, Cl, Br) complexes |
Q84465573 | Investigation of H-bonding and halogen-bonding effects in dichloroacetic acid: DFT calculations of NQR parameters and QTAIM analysis |
Q87423376 | Modulating weak intramolecular interactions through the formation of beryllium bonds: complexes between squaric acid and BeH2 |
Q38335784 | Molecular recognition in chemical and biological systems |
Q51655250 | Molecular surface electrostatic potentials as guides to Si-O-N angle contraction: tunable σ-holes |
Q84415030 | Neighboring group stabilization by sigma-holes |
Q91627052 | On the Interplay between Charge-Shift Bonding and Halogen Bonding |
Q92868812 | Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2 O and D2 O |
Q52449184 | Pnictogen bonding in pyrazine•PnX5 (Pn = P, As, Sb and X = F, Cl, Br) complexes. |
Q50268485 | Polarization-induced σ-holes and hydrogen bonding |
Q43111196 | Quantitative analysis of molecular surfaces: areas, volumes, electrostatic potentials and average local ionization energies |
Q86993442 | Revealing substitution effects on the strength and nature of halogen-hydride interactions: a theoretical study |
Q50284009 | SH···N and SH···P blue-shifting H-bonds and N···P interactions in complexes pairing HSN with amines and phosphines |
Q90982209 | Scaffold Effects on Halogen Bonding Strength |
Q44742890 | Structure and energetics of gas phase halogen-bonding in mono-, bi-, and tri-dentate anion receptors as studied by BIRD. |
Q84091345 | Substitution, cooperative, and solvent effects on π pnicogen bonds in the FH(2)P and FH(2)As complexes |
Q51720227 | Synergistic and diminutive effects between halogen bond and lithium bond in complexes involving aromatic compounds. |
Q44073246 | The C-I···X¯ halogen bonding of tetraiodoethylene with halide anions in solution and cocrystals investigated by experiment and calculation |
Q28077775 | The Halogen Bond |
Q83698595 | The role of molecular electrostatic potentials in the formation of a halogen bond in furan⋅⋅⋅XY and thiophene⋅⋅⋅XY complexes |
Q44758485 | The strength and directionality of a halogen bond are co-determined by the magnitude and size of the σ-hole |
Q85042306 | The structure, properties, and nature of unconventional π halogen bond in the complexes of Al4(2-) and halohydrocarbons |
Q50216984 | Theoretical investigation of the halogen bonded complexes between carbonyl bases and molecular chlorine |
Q82680392 | Theoretical investigations of the H···π and X (X = F, Cl, Br, I)···π complexes between hypohalous acids and benzene |
Q87281765 | Theoretical study of the complementarity in halogen-bonded complexes involving nitrogen and halogen as negative sites |
Q36529747 | Treatment of Halogen Bonding in the OPLS-AA Force Field; Application to Potent Anti-HIV Agents |
Q45193963 | Trends in σ-hole strengths and interactions of F3MX molecules (M = C, Si, Ge and X = F, Cl, Br, I). |
Q53508528 | Unusual bonding modes of perfluorobenzene in its polymeric (dimeric, trimeric and tetrameric) forms: entirely negative fluorine interacting cooperatively with entirely negative fluorine. |
Q47301557 | Using halogen bonds to address the protein backbone: a systematic evaluation |
Q84032384 | Σ-holes, π-holes and electrostatically-driven interactions |
Search more.