De-Cai Fang

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Two new Schiff base complexes, [ZnL(Ac)]2 (1) and [CuLCl]·H2O (2) (HL = 2-(2'-hydroxynaphthylmethylene)aminophenylbenzimidazole, Ac = acetate) were synthesized by a one-pot reaction and characterized by elemental analyses, IR and single-crystal X-ray diffraction. Fluorescence of complex 1 showed "on-off-on" switching when Cu(2+) and cyanide were(More)
A chemosensor for the Al(3+) ion, 1-[(3-hydroxypyridin-2-ylamino)methylene]naphthalen-2(1H)-one (H2L), based on inhibited excited-state intramolecular proton transfer was synthesized. The experimental and theoretical calculations at B3LYP+PCM/6-31G(d) revealed that Al(3+) and H2L form a 1:1 complex, [AlL(OH)(H2O)]2, in dimethyl sulfoxide that exhibits two(More)
Direct bromination of the tyrosine residues of peptides and antibodies with bromine-76, to create probes for PET imaging, has been reported. For peptides that do not contain tyrosine residues, however, a prosthetic group is required to achieve labeling via conjugation to other functional groups such as terminal α-amines or lysine ε-amines. The goal of this(More)
Copper-complex catalyzed coupling reactions have been widely applied in the production of many important organic moieties from a synthetic perspective. In this work, a series of density functional theory (DFT) calculations, employing the B3LYP + IDSCRF/DZVP method, have been performed for a typical CuCl-catalyzed C-O cross-coupling reaction. The novel(More)
The synthesis, structure, and reactivity of an actinide metallacyclopropene were comprehensively studied. The reduction of [η(5)-1,2,4-(Me3C)3C5H2]2ThCl2 (1) with potassium graphite (KC8) in the presence of diphenylacetylene (PhC≡CPh) yields the first stable actinide metallacyclopropene [η(5)-1,2,4-(Me3C)3C5H2]2Th(η(2)-C2Ph2) (2). The magnetic(More)
Due to its green-chemistry advantages, the dehydrogenative Heck reaction (DHR) has experienced enormous growth over the past few decades. In this work, two competing reaction channels were comparatively studied for the Pd(OAc)2-catalyzed DHRs of arenes with alkenes, referred to herein as the arene activation mechanism and the alkene activation mechanism,(More)
The mechanisms of cycloaddition reactions between 2-azoniaallene cations and olefins have been explored at the B3LYP/6-31G level. It is found that the positive charge in 2-azoniaallene makes the reaction more complicated. For the reactions between olefins with Cl groups or CH(3) groups and 2-azoniaallene, the typical carboniums have been located along the(More)
Penicillin, travels through bodily fluids, targeting and acylatively inactivating enzymes responsible for cell-wall synthesis in gram-positive bacteria. Somehow, it avoids metabolic degradation remaining inactive en route. To resolve this ability to switch from a non-active, to a highly reactive form, we investigated the dynamic structure-activity(More)
The reaction of the base-free terminal thorium imido complex [{η(5)-1,2,4-(Me3C)3C5H2}2Th=N(p-tolyl)] (1) with p-azidotoluene yielded irreversibly the tetraazametallacyclopentene [{η(5)-1,2,4-(Me3C)3C5H2}2Th{N(p-tolyl)N=N-N(p-tolyl)}] (2), whereas the bridging imido complex [{[η(5)-1,2,4-(Me3C)3C5H2]Th(N3)2}2{μ-N(p-tolyl)}2][(n-C4H9)4N]2 (3) was isolated(More)
A novel mechanism is proposed for the Pd-1,3-(2,6-diisopropylphenyl)imidazolyl-2-ylidene (1) catalyzed Negishi reaction. DFT computations supported by atoms-in-molecules (AIM) analyses of non-truncated models show that a "steric wall" created by the N-substituent on the ligand guides reactants to and from the Pd center. Notably, transmetalation and not(More)