Endo_TS1_G16_PCM_chlorobenzene_WB97XD_def2qzvpp_v_01_reactant
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Computational Investigation of the Reaction Mechanism for the Thermal Treatment of Hexafluoropropylene Oxide Dimer Acid (GenX)
Hexafluoropropylene oxide dimer acid (HFPO-DA, C3F7OCF(CF3)C(O)OH), more commonly referred to as GenX, belongs to a category of environmental contaminants known as poly- and perfluoroalkyl substances.
Figshare2025-06-09 更新80
DFT Studies of Mechanism and Origin of Stereoselectivity of Palladium-Catalyzed Cyclotrimerization Reactions Affording syn-Tris(norborneno)benzenes
Pd-catalyzed cyclotrimerization reactions of enantiopure halonorbornene derivatives furnished C3 or C3v symmetric syn-tris(norborneno)benzenes with high syn selectivity. To elucidate the reaction me
Figshare2016-02-17 更新50
Ring-Closure Reactions of 1,2-Diaza-4,5-benzoheptatrienyl Metal Compounds: Experiment and Theory
2-Alkenylbenzylidene hydrazones 5a−m, which are accessible in good to excellent yields in a four-step synthesis, are converted into 1,2-diaza-4,5-benzoheptatrienyl metal compounds 1a−m by treatment wi
NIAID Data Ecosystem40
Synthesis of Concave and Vaulted 2 H ‑Pyran-Fused BINOLs and Corresponding [5] and [7]-Oxa-helicenoids: Regioselective Cascade-Concerted Route and DFT Studies
Synthesis of concave and vaulted 2H-pyran-fused BINOLs has been achieved. A regioselective, path-breaking concerted cascade route allows the placement of six-membered heteroaromatic rings at the steri
NIAID Data Ecosystem70
Cyclometalation of 2-Vinylpyridine with MCl 2 (PPh 3 ) 3 and MHCl(PPh 3 ) 3 (M = Ru, Os)
Treatment of RuCl2(PPh3)3 in benzene at room temperature with 2-vinylpyridine produces the vinylpyridine complex RuCl2(2-CH2CHC5H4N)(PPh3)2. In the presence of Cs2CO3, RuCl2(PPh3)3 reacts with 2-viny
NIAID Data Ecosystem40
