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A series of novel bis-Schiff base were synthesized from 1-aryl-3-methyl-4-benzoyl-5-pyrazolones and diethylenetriamine (or triethylenetetramine) as the starting materials. All of these bis-Schiff bases were characterized by means of NMR, IR, and MS. The UV-vis absorption spectra and fluorescent spectra of these bis-Schiff bases were also measured. Moreover,(More)
A series of novel Schiff bases containing pyrazole group were synthesized using 1-aryl-3-methyl-4-benzoyl-5-pyrazolone and phenylenediamine as the starting materials. All as-synthesized Schiff bases were characterized by means of NMR, FT-IR, and MS; and the molecular geometries of two Schiff bases as typical examples were determined by means of single(More)
To elucidate the structural stability and the unfolding dynamics of the animal prion protein, the temperature induced structural evolution of turtle prion protein (tPrPc) and bank vole prion protein (bvPrPc) have been performed with molecular dynamics (MD) simulation. The unfolding behaviors of secondary structures showed that the α-helix was more stable(More)
Excited-state intramolecular proton transfer (ESIPT) dynamics of the amino-type hydrogen-bonding compound 2-(2'-aminophenyl)benzothiazole (PBT-NH2) as well as its two derivatives 2-(5'-cyano-2'-aminophenyl)benzothiazole (CN-PBT-NH2) and 2-(5'-cyano-2'-tosylaminophenyl)benzothiazole (CN-PBT-NHTs) were studied by the time-dependent density functional theory(More)
The phosphorescent properties of a series of potential blue-emitting Ir(III) complexes (C^N)2Ir(N^N') are studied by means of the density functional theory/time-dependent density functional theory (DFT/TDDFT). Their possibilities to be blue-emitting phosphors are theoretically evaluated by the electroluminescence (EL) performance and phosphorescence quantum(More)
The spectroscopic properties of 8-hydroxyquinoline derivatives are theoretically investigated by means of density functional theory (DFT) and time-dependent density functional theory (TD-DFT) methods. The target molecules are divided into two groups: group (I): (E)-2-(2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)vinyl)quinolin-8-ol (A), together with(More)
This article examines the reputation of the aquatic product logistics companies based on the signal model. We use the model to study these companies in separation equilibrium and pooling equilibrium situation and provide a static economic analysis. Suggestions are presented in the end to improve the reputation of these companies.
Excited-state intramolecular proton transfer (ESIPT) of four imidazole derivatives, 2-(2'-hydroxyphenyl)imidazole (HPI), 2-(2'-hydroxyphenyl)benzimidazole (HPBI), 2-(2'-hydroxyphenyl)-1H-phenanthro[9,10-d]imidazole (HPPI) and 2-(2'-hydroxyphenyl)-1-phenyl-1H-phenanthro[9,10-d]imidazole (HPPPI), were studied by the sophisticated CASSCF/CASPT2 methodology.(More)
The B3LYP, CAM-B3LYP, and RCCSD(T) calculations have been used to determine the ground-state geometries of the linear polyyne cations HC(2n)H(+) (n=2-8). The CASSCF method has also been used to optimize the ground and first excited states. The present results indicate that these linear cations generally have an acetylenic structure H-C identical withC-C(More)
Structures and stabilities of linear carbon chains C2n+1S and C2n+1Cl+ (n=0-4) in their ground states have been investigated by the CCSD and B3LYP approaches. The CASSCF calculations have been used to determine geometries of selected excited states of both isoelectronic series. Linear C2n+1S cluster has a cumulenic carbon framework, whereas its(More)