Results 31 to 40 of about 776,526 (154)
Molecules, 2020 An extensive series of 128 halogen-bonded complexes formed by trimethylphosphine oxide and various F-, Cl-, Br-, I- and At-containing molecules, ranging in energy from 0 to 124 kJ/mol, is studied by DFT calculations in vacuum.
Alexei S. Ostras’ +3 more
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Acta Crystallographica Section E: Crystallographic Communications, 2015 The crystallization of a 1:1 molar solution of 1,2-diiodo-3,4,5,6-tetrafluorobenzene (o-DITFB) and tetrabutylammonium bromide (n-Bu4NBr) from dichloromethane yielded pure white crystals of a halogen-bonded compound, C16H36N+·Br−·C6F4I2·0.5CH2Cl2 or [(n ...
Jasmine Viger-Gravel +2 more
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Halogen Bonding in (Z)-2-Iodocinnamaldehyde
Molecules, 2013 Based on the bulkiness of the iodine atom, a non-planar conformation was expected for the title compound. Instead, its molecular structure is planar, as experimentally determined using single crystal X-ray diffraction, and confirmed theoretically by DFT ...
Miriam Rossi +3 more
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Halogen Bonding in N-Alkyl-3-halogenopyridinium Salts
Crystals, 2021 We performed a structural study of N-alkylated halogenopyridinium cations to examine whether choice of the N-substituent has any considerable effect on the halogen bonding capability of the cations.
Luka Fotović, Vladimir Stilinović
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Bulletin of the Chemical Society of Ethiopia, 2017 The theoretical calculations of the complexes formed by pyrazine (PZ) with hypohalous acids (HOX; X= F, Cl, Br and I) have been carried out at the MP2/6-311++G(2d,2p) computational level.
A. Zabardasti +2 more
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Effect of light-curing units in shear bond strength of metallic brackets: an in vitro study
Journal of Applied Oral Science, 2010 OBJECTIVES: To determine the influence of the light curing units on the shear bond strength of orthodontic brackets. MATERIAL AND METHODS: Seventy-two premolars were divided into six groups (n=12): Group I: brackets bonded with Transbond and ...
Luciana Borges Retamoso +3 more
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Halogen-Bond-Based Molecular Self-Assembly on Graphene Surface: A First-Principles Study
, 2017 The formation of halogen-bond-based 2D supramolecular assemblies on solid surfaces has become a hot research topic in recent years. Herein, we report a theoretical study of the halogen-bonded network formation of pyridine derivatives and aryl–halide ...
Yunxiang Lu (1305909) +4 more
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Dental Research Journal, 2012 Background: Reduced time and appropriate bond strength of brackets is one of the most important aspects of orthodontic treatments. Prolonged halogen light curing for bonding of brackets is undesirable, so the purpose of this study was to compare the ...
Mohammad Hossein IndianJPsychiatry +4 more
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Halogen-Bond-Catalyzed Addition of Carbon-Based Nucleophiles to N‑Acylimminium Ions
, 2019 N-acylimminium ions are an important class of synthetic intermediates to produce diverse products upon treatment with different nucleophiles. Most of the reported catalytic protocol involved moisture-sensitive Lewis acids or transition metal.
Yuk-Cheung Chan +3 more
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Hydrogen Bond versus Halogen Bond in HXOn (X = F, Cl, Br, and I) Complexes with Lewis Bases
Inorganics, 2019 We have theoretically studied the formation of hydrogen-bonded (HB) and halogen-bonded (XB) complexes of halogen oxoacids (HXOn) with Lewis bases (NH3 and Cl−) at the CCSD(T)/CBS//RIMP2/aug-cc-pVTZ level of theory.
David Quiñonero, Antonio Frontera
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