Stacking Interactions of Heterocyclic Drug Fragments with Protein Amide Backbones
Sign Up to like & getrecommendations! Published in 2018 at "ChemMedChem"
DOI: 10.1002/cmdc.201700721
Abstract: Stacking interactions can be important enthalpic contributors to drug binding. Among the less well‐studied stacking interactions are those occurring between an arene and the π‐face of an amide group. Given the ubiquity of heterocycles in… read more here.
Keywords: fragments protein; stacking interactions; interactions heterocyclic; heterocyclic drug ... See more keywords
Substituent effects on the regium-π stacking interactions between Au6 cluster and substituted benzene
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DOI: 10.1007/s00894-021-04944-5
Abstract: The regium-π stacking interactions in the Au6···PhX (X = H, CH3, OH, OCH3, NH2, F, Cl, Br, CN, NO2) complexes are studied using quantum chemical methods. The present study focuses on the different effects of electron-donating and… read more here.
Keywords: stacking interactions; substituted benzene; au6 cluster; substituent effects ... See more keywords
Strong π-π stacking interactions led to the mis-assignment of dimer emissions to the monomers of 1-acetylpyrene
Sign Up to like & getrecommendations! Published in 2019 at "Chinese Chemical Letters"
DOI: 10.1016/j.cclet.2018.12.008
Abstract: Abstract Understanding relationships between molecular structures and fluorescent properties is critical to enable rational deployment of fluorophores. 1-Acetylpyrene is an important pyrene-derivative, used extensively as an environment-sensitive probe. In the past, the fluorescence of 1-acetylpyrene… read more here.
Keywords: led mis; assignment dimer; mis assignment; strong stacking ... See more keywords
Intermolecular π–π Stacking Interactions Made Visible
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Chemical Education"
DOI: 10.1021/acs.jchemed.0c01252
Abstract: Mixing the liquids hexafluorobenzene (1) and 1,3,5-trimethylbenzene (mesitylene, 2) results in a crystalline solid with a melting point of 34 °C. The solid consists of alternating π–π stacked pillars of both aromatics. This simple experiment… read more here.
Keywords: stacking interactions; made visible; interactions made; intermolecular stacking ... See more keywords
Predicting the Strength of Stacking Interactions between Heterocycles and Aromatic Amino Acid Side Chains.
Sign Up to like & getrecommendations! Published in 2019 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.9b00936
Abstract: Despite the ubiquity of stacking interactions between heterocycles and aromatic amino acids in biological systems, our ability to predict their strength, even qualitatively, is limited. On the basis of rigorous ab initio data, we developed… read more here.
Keywords: strength; amino acid; stacking interactions; interactions heterocycles ... See more keywords
Constructing a 3D-layered energetic metal–organic framework with the strong stacking interactions of hydrogen-bridged rings: the way to an insensitive high energy complex
Sign Up to like & getrecommendations! Published in 2020 at "CrystEngComm"
DOI: 10.1039/d0ce00643b
Abstract: Energetic metal–organic frameworks (EMOFs) have drawn considerable attention due to their good energetic performances and acceptable sensitivity. Among these, 3D EMOFs show good thermal stability and mechanical insensitivity. Nevertheless, most of the 3D EMOFs have… read more here.
Keywords: bridged rings; stacking interactions; metal organic; hydrogen bridged ... See more keywords
Interplay of π-stacking and inter-stacking interactions in two-component crystals of neutral closed-shell aromatic compounds: periodic DFT study
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DOI: 10.1039/d0ra04799f
Abstract: This paper bridges the gap between high-level ab initio computations of gas-phase models of 1 : 1 arene–arene complexes and calculations of the two-component (binary) organic crystals using atom–atom potentials. The studied crystals consist of electron-rich and… read more here.
Keywords: inter stacking; stacking interactions; aromatic compounds; interplay stacking ... See more keywords
The Face-to-Face σ-Hole⋯σ-Hole Stacking Interactions: Structures, Energies, and Nature
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DOI: 10.3390/cryst11080877
Abstract: The existence of the π⋯π stacking interaction is well-known. Similarly, it is reasonable to assume the existence of the σ-hole⋯σ-hole stacking interaction. In this work, the structures, energies, and nature of the face-to-face σ-hole⋯σ-hole stacking… read more here.
Keywords: stacking interactions; hole; face hole; hole stacking ... See more keywords