Results 61 to 70 of about 1,415,920 (286)
Halogen Bonding in Nucleic Acid Complexes
, 2017 Halogen bonding (X-bonding) has attracted notable attention among noncovalent interactions. This highly directional attraction between a halogen atom and an electron donor has been exploited in knowledge-based drug design. A great deal of information has
Kolář, Michal H., Tabarrini, Oriana
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Competition between chalcogen bond and halogen bond interactions in YOX4:NH3 (Y = S, Se; X = F, Cl, Br) complexes: An ab initio investigation [PDF]
, 2016 Using ab initio calculations, the geometries, interaction energies and bonding properties of chalcogen bond and halogen bond interactions between YOX4 (Y = S, Se; X = F, Cl, Br) and NH3 molecules are studied. These binary complexes are formed through the
Asadollahi, S. +2 more
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Halogen-Bonding-Driven Self-Assembly of Solvates of Tetrabromoterephthalic Acid
Crystals, 2021 Halogen bonding is one of the most interesting noncovalent attractions capable of self-assembly and recognition processes in both solution and solid phase.
Nucharee Chongboriboon +5 more
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Numerical Exploration of Thermal Shock Resistance in MgO–C Refractories
Advanced Engineering Materials, EarlyView.A mesostructure‐resolved numerical framework is developed to evaluate the thermal shock resistance of MgO–C refractories. By modeling interface debonding under rapid temperature changes and introducing a modified thermal shock parameter that accounts for mesocracks, the study shows how graphite content and aggregate size influence thermal shock ...
Jishnu Vinayak Gopi +3 more
wiley +1 more source
Molecules, 2020 Periodic local vibrational modes were calculated with the rev-vdW-DF2 density functional to quantify the intrinsic strength of the X-I⋯OA-type halogen bonding (X = I or Cl; OA: carbonyl, ether and N-oxide groups) in 32 model systems originating from 20 ...
Yunwen Tao +5 more
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Exploring Orthogonality between Halogen and Hydrogen Bonding Involving Benzene
Molecules, 2021 The concept of orthogonality between halogen and hydrogen bonding, brought out by Ho and coworkers some years ago, has become a widely accepted idea within the chemists’ community. While the original work was based on a common carbonyl oxygen as acceptor
Alessandra Forni +4 more
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Halogen bonding enhances nonlinear optical response in poled supramolecular polymers [PDF]
, 2015 We demonstrate that halogen bonding strongly enhances the nonlinear optical response of poled supramolecular polymer systems. We compare three nonlinear optical chromophores with similar electronic structures but different bond-donating units, and show ...
Forni A. +7 more
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Advanced Functional Materials, EarlyView.A combinatorial library of dual‐functional antiviral oligomers incorporating N‐halamine and quaternary ammonium functionalities is developed for long‐lasting antiviral activity. The lead materials exhibit rapid and durable antiviral activity against SARS‐CoV‐2 variants and influenza H1N1, with 4 to 5 log reduction in viral copies at 5 mg mL−1 ...
Eid Nassar‐Marjiya +14 more
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, 2017 We call iodabenzene a cyclic (CH)5I molecule. A planar iodabenzene would have 8 π electrons, a situation best avoided by an out-of-plane distortion to a bird-like geometry.
Chakkingal Parambil, Priyakumari +3 more
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Halogen Bonding: An Underestimated Player in Membrane-Ligand Interactions.
Journal of the American Chemical Society, 2020 Halogen bonds (XBs) are noncovalent interactions where halogen atoms act as electrophilic species interacting with Lewis bases. These interactions are relevant in biochemical systems being increasingly explored in drug discovery, mainly to modulate ...
R. Nunes +2 more
semanticscholar +1 more source