Results 11 to 20 of about 11,779 (265)
Halogen–Halogen Nonbonded Interactions [PDF]
ACS Omega, 2021 Halogen-halogen nonbonded interactions were studied for methyl halides and phenyl halides using both B3LYP and MP2 along with 6-311+G* and aug-cc-pVTZ. With the methyl halides, the linear approach was found to lead to little stabilization, whereas the "90°" approach gave 1-2 kcal/mol. This modest stabilization was due to long-range electron correlation
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Activation of a Metal‐Halogen Bond by Halogen Bonding [PDF]
Angewandte Chemie International Edition, 2020 Abstract In recent years, the non‐covalent interaction of halogen bonding (XB) has found increasing application in organocatalysis. However, reports of the activation of metal‐ligand bonds by XB have so far been limited to a few reactions with elemental iodine or bromine. Herein, we present the activation of metal‐halogen bonds by two
Julian Wolf +7 more
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Type II halogen···halogen contacts are halogen bonds [PDF]
IUCrJ, 2013 Cl/Br/I alternative substitutions in a series of dihalophenols indicate that type I and type II halogen···halogen contacts have different chemical nature. Only the latter ones qualify as true halogen bonds, according to the recent IUPAC definition.
METRANGOLO, PIERANGELO +1 more
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Probing halogen–halogen interactions in solution [PDF]
Physical Chemistry Chemical Physics, 2017 Weak but measurable: a supramolecular balance detects interactions between CBr3groups in solution and estimates the corresponding free energy (0.2 kJ mol−1).
Ayzac, V. +9 more
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Geochemistry, Geophysics, Geosystems, 2020 The Morne Trois Pitons‐Micotrin volcanic complex on the island of Dominica (Lesser Antilles) emitted a series of plinian eruptions between 18 and 9 ka BP.
T. d'Augustin +5 more
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Química Nova, 2010 Pyrohydrolysis is proposed for fossil fuels sample preparation for further fluorine and chlorine determination. Samples were heated during 10 min at temperatures up to 1000 °C.
Fabiane G. Antes +5 more
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Sensitivity of tropospheric ozone to halogen chemistry in the chemistry–climate model LMDZ-INCA vNMHC [PDF]
Geoscientific Model Development, 2023 The atmospheric chemistry of halogenated species (Cl, Br, I) participates in the global chemical sink of tropospheric ozone and perturbs the oxidising capacity of the troposphere, notably by influencing the atmospheric lifetime of methane.
C. Caram +5 more
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Литосфера, 2019 Research subject. In this research, we carried out a series of mineralogical, petrological and geochemical studies to investigate ore zones present in the Kusa ilmenite-magnetite deposit located within the boundaries of a similarly-named laminated gabbro
T. D. Bocharnikova +2 more
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Defect Processes in Halogen Doped SnO2
Applied Sciences, 2021 In the present study, we performed density functional theory calculations (DFT) to investigate structural changes and their impact on the electronic properties in halogen (F, Cl, Br, and I) doped tin oxide (SnO2).
Petros-Panagis Filippatos +4 more
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Intramolecular halogen–halogen bonds?
Physical Chemistry Chemical Physics, 2013 By analysing the properties of the electron density in the structurally simple perhalogenated ethanes, X3C-CY3 (X, Y = F, Cl), a previously overlooked non-covalent attraction between halogens attached to opposite carbon atoms is found. Quantum chemical calculations extrapolated towards the full solution of the Schrödinger equation reveal the complex ...
Johansson, Mikael P., Swart, Marcel
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