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A rationally designed small-molecule fluorogenic probe for nitric oxide (NO) detection based on a new switching mechanism has been developed. Attaching a NO-responsive dihydropyridine pendant group to a fluorophore led to a probe that displays a very high sensitivity to NO concentrations down to the low nM range and a very high specificity to NO while being(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)
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)
The first thorium poly-carbene complexes [(Ph(2)P=S)(2)C](2)Th(DME) (2) and [{[(Ph(2)P=S)(2)C](3)Th}Li(2)(DME)](n) (3) have been prepared and structurally characterized. DFT calculations reveal that the Th=C bond is polarized toward the nucleophilic carbene carbon atom, which is further verified by the experimental observation that the Th=C bond shows a(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)
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)
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 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)
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)