Results 1 to 10 of about 11,273 (240)
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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Molecules, 2023 The dynamic and static nature of the XH-∗-π and YX-∗-π (X = F, Cl, Br, and I; Y = X and F) interactions in the distorted π-system of corannulene (π(C20H10)) is elucidated with a QTAIM dual functional analysis (QTAIM-DFA), where asterisks emphasize the ...
Satoko Hayashi +3 more
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Halogen Enrichment of Siberian Traps Magmas During Interaction With Evaporites
Frontiers in Earth Science, 2021 Volatile emissions to the atmosphere associated with the Siberian Traps eruptions at the Permian-Triassic boundary were sourced from the outgassing of primary magmas and the sedimentary host rocks into which they were intruded. Halogens in volcanic gases
Svetlana Sibik +6 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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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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Co-emission of volcanic sulfur and halogens amplifies volcanic effective radiative forcing [PDF]
Atmospheric Chemistry and Physics, 2021 The evolution of volcanic sulfur and the resulting radiative forcing following explosive volcanic eruptions is well understood. Petrological evidence suggests that significant amounts of halogens may be co-emitted alongside sulfur in some explosive ...
J. Staunton-Sykes +11 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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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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Application of Satellite‐Based Detections of Arctic Bromine Explosion Events Within GEOS‐Chem
Journal of Advances in Modeling Earth Systems, 2023 During polar spring, periods of elevated tropospheric bromine drive near complete removal of surface ozone. These events impact the tropospheric oxidative capacity and are an area of active research with multiple approaches for representing the ...
P. A. Wales +9 more
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Molecules, 2022 The high expression of 17β-hydroxysteroid dehydrogenase type 1 (17β-HSD1) mRNA has been found in breast cancer tissues and endometriosis. The current research focuses on preparing a range of organic molecules as 17β-HSD1 inhibitors.
Arulsamy Kulandaisamy +7 more
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