Search results for "Derivative"

Kohn-Sham Decomposition in Real-Time Time-Dependent Density-Functional Theory An Efficient Tool for Analyzing Plasmonic Excitations

2017

The real-time-propagation formulation of time-dependent density-functional theory (RT-TDDFT) is an efficient method for modeling the optical response of molecules and nanoparticles. Compared to the widely adopted linear-response TDDFT approaches based on, e.g., the Casida equations, RT-TDDFT appears, however, lacking efficient analysis methods. This applies in particular to a decomposition of the response in the basis of the underlying single-electron states. In this work, we overcome this limitation by developing an analysis method for obtaining the Kohn-Sham electron-hole decomposition in RT-TDDFT. We demonstrate the equivalence between the developed method and the Casida approach by a be…

A simple HPLC assay for polyamines and their monoacetylderivatives

1993

Preparation of tungstophosphoric acid/cerium-doped NH2-UiO-66 Z-scheme photocatalyst: a new candidate for green photo-oxidation of dibenzothiophene a…

2021

International audience; The goal of this study was to introduce an effective visible-light induced photocatalytic system with a good ability for photocatalytic oxidative desulfurization (PODS) and denitrogenation (PODN) using molecular oxygen (O2) as an oxidant. In this regard, tungestophosphoric acid (PW12) was supported onto cerium-doped NH2-UiO-66 (PW12/Ce-NUiO-66) and employed for the photo-oxidation of dibenzothiophene (DBT) and quinoline (Qu). Herein, using cerium (Ce) as a “mediator” facilitated the separation of charge carriers, while NH2-UiO-66 remarkably enhanced the surface area with plentiful adsorption sites and shifted the adsorption edge of PW12to the visible region. The sum …

New indole and 7-azaindole derivatives as protein kinase inhibitors

2023

Apoptotic induction on HeLa tumor cell line. A comparison of activity between pyrazolo[1,2-a]benzo[1,2,3,4]tetrazinone derivatives and their syntheti…

2009

(2-Pyridyl)sulfonyl Groups for ortho -Directing Palladium- Catalyzed Carbon-Halogen Bond Formation at Functionalized Arenes

2017

International audience; We describe an efficient palladium-catalyzed selective C-H ortho-monohalogenation (X=I, Br, Cl, F) of various functionalized (2-pyridyl) aryl-sulfones. ortho-, meta-and para-functionalization is tolerated at the arene group which undergoes C-H halogenation. Some modifications are also possible on the 2-(arylsulfonyl) heteroaryl directing groups. A comparison of the halogenation efficiency suggests that bromination is the practical method of choice, while chlorination and fluorination are possible but more challenging. Under forcing conditions ortho-dihalogenation can also be achieved.

Synthesis, Electrochemistry, and Photophysics of Aza-BODIPY Porphyrin Dyes

2016

International audience; The synthesis of dyad and triad aza-BODIPY-porphyrin systems in two steps starting from an aryl-substituted aza-BODIPY chromophore is described. The properties of the resulting aza-BODIPY-porphyrin conjugates have been extensively investigated by means of electrochemistry, spectroelectrochemistry, and absorption/emission spectroscopy. Fluorescence measurements have revealed a dramatic loss of luminescence intensity, mainly due to competitive energy transfer and photoinduced electron transfer involving charge separation followed by recombination.

The Missing Member of the Partially O-Alkylated Resorcinarene Family: Synthesis and Conformation of Methyl Tetramethoxy Resorcinarene

2013

An improved Lewis acid catalyzed synthesis method for methyl tetramethoxy resorcinarene is described, which produced the missing lower rim methyl derivative of this partially O-alkylated resorcinarene family. Structural characterization by means of variable temperature NMR experiments and single crystal X-ray diffraction studies furthermore revealed that the resorcinarene core adopts different conformations in the solid state and in solution. peerReviewed

Phytochemical investigation of the needles of Abies nebrodensis (Lojac.) Mattei

2019

Abies nebrodensis (Lojac.) Mattei (Pinaceae) is a species living in a very small population only in a confined area of Sicily. In this study, the dichloromethane extract of the leaves was analyzed. Apart from three already known metabolites namely dehydroabietic acid; maltol; and rheosmin, previously detected in other species of Abies, a lanostane derivative was isolated. Its chemical structure was elucidated by means of extensive spectroscopic methods.

I credit derivatives nell’economia dei sistemi finanziari tra innovazione e criticità

2011

Il lavoro è volto a comprendere il ruolo degli strumenti credit derivatives nell’economia dei sistemi finanziari. I credit derivatives rappresentano una significativa forma di innovazione finanziaria che incide direttamente sull’attività degli intermediari finanziari e, in particolare, bancari. Il ricorso al mercato dei credit derivatives rende possibile il trasferimento integrale o parziale dei rischi di credito senza il contestuale trasferimento delle singole esposizioni creditizie. Ciò dischiude una varietà di scelte aziendali di de-integrazione della catena del valore dell’intermediazione creditizia e di diversificazione del portafoglio crediti che, tuttavia, non sempre conducono ad una…