Search results for "theoretical"
showing 10 items of 11439 documents
Azido and thiocyanato bridged dinuclear Ni(II) complexes involving 8-aminoquinoline based Schiff base as blocking ligands: Crystal structures, ferrom…
2020
Abstract The use of two 8-aminoquinoline-based tridentate N3-donor rigid Schiff base ligands (L1 and L2) with Ni(II) in the presence of the pseudohalides, NaN3 and NaSCN results in the crystallization of the two novel Ni(II) dimers: [Ni2(L1)2(µ1,1′-N3)2(N3)2] (1) and [Ni2(L2)2(µ1,3-NCS)2(NCS)2] (2). Both complexes are centrosymmetric Ni(II) dimers where the Schiff base ligands coordinate the octahedral Ni(II) centres in a mer configuration with one terminal and two bridging pseudohalide ligands in the remaining positions. Complex 1 shows Ni(II) ions connected by a double µ1,1′-N3− bridge whereas in complex 2 the Ni(II) ions are connected by a double µ1,3-NCS− bridge. The magnetic properties…
New Tripentone Analogs with Antiproliferative Activity
2017
Tripentones represent an interesting class of compounds due to their significant cytotoxicity against different human tumor cells in the submicro-nanomolar range. New tripentone analogs, in which a pyridine moiety replaces the thiophene ring originating the fused azaindole system endowed with anticancer activity viz 8H-thieno[2,3-b]pyrrolizinones, were efficiently synthesized in four steps with fair overall yields (34–57%). All tripentone derivatives were tested in the range of 0.1–100 μM for cytotoxicity against two human tumor cell lines, HCT-116 (human colorectal carcinoma) and MCF-7 (human breast cancer). The most active derivative, with GI50 values of 4.25 µM and 20.73 µM for HCT-116 a…
La interpretación jurídica con perspectiva de género : Un decálogo de estándares interpretativos
2021
: The Argentine legal system is part of the constitutional paradigm. In this case, the gender perspective is an essential condition to make a legal correct interpretation because its postulates influence any notion and course of legal action. On this matter, I assume a theoretical foundation of the gender theory and I recommend a decalogue of interpretative standards which receive its vision.
A low complexity distributed cluster based algorithm for spatial prediction
2017
Los mapas del entorno radioeléctrico (REM) pueden ser una herramienta esencial para numerosas aplicaciones en las futuras redes inalámbricas 5G. En este trabajo, empleamos un popular método geoestadístico llamado kriging ordinario para estimar el REM de un área cubierta por un eNodeB equipado con múltiples antenas. Los sensores inalámbricos se distribuyen por el área de interés y se organizan clústeres adaptativos de sensores para mejorar la calidad de la estimación del canal. En este trabajo, modificamos el algoritmo de clustering distribuido propuesto en un trabajo anterior para reducir la complejidad de la predicción de kriging. Se realizan simulaciones para detallar la técnica de formac…
Algunos problemas sobre holomorfía en dimensión infinita
1996
A theoretical study of the 1B2u and 1B1u vibronic bands in benzene
2000
The two lowest bands, 1B2u and 1B1u, of the electronic spectrum of the benzene molecule have been studied theoretically using a new method to compute vibronic excitation energies and intensities. The complete active space (CAS) self-contained field (SCF) method (with six active π-orbitals) was used to compute harmonic force field for the ground state and the 1B2u and 1B1u electronic states. A linear approximation has been used for the transition dipole as a function of the nuclear displacement coordinates. Derivatives of the transition dipole were computed using a variant of the CASSCF state interaction method. Multiconfigurational second-order perturbation theory (CASPT2) was used to obtai…
Chemical Composition and antimicrobial activity of the essential oils from two species of Thimus growing wild in southern Italy
2009
The volatile constituents of the aerial parts of two samples of Thymus longicaulis C. Presl, collected in Campania and in Sicily, and two samples of Thymus pulegioides L. from the same regions, were extracted by hydrodistillation and analyzed. Considering the four oils together, seventy-eight different compounds were identified: 57 for Thymus longicaulis from Sicily (91.1% of the total oil), 40 for Thymus longicaulis from Campania (91.5% of the oil), 39 for Thymus pulegioides from Sicily (92.5% of the oil) and 29 for Thymus pulegioides from Campania (90.1% of the oil). The composition of the oils is different, although the most abundant components are identical in T. pulegioides. The essent…
Chemical Compositions and Antioxidant Activities of Essential Oils, and Their Combinations, Obtained from Flavedo By-Product of Seven Cultivars of Si…
2022
In this work, seven Citrus aurantium essential oils (EOs) derived from flavedo of cultivars ‘Canaliculata’, ‘Consolei’, ‘Crispifolia’, ‘Fasciata’, ‘Foetifera’, ‘Listata’, and ‘Bizzaria’ were investigated. EOs were also combined in 1:1 (v/v) ratio to identify possible synergism or antagonism of actions. GC-MS analysis was done to investigate Eos’ phytochemical profiles. The antioxidant activity was studied by using a multi-target approach based on FRAP, DPPH, ABTS, and β-carotene bleaching tests. A great difference was observed in EOs’ phytochemical profiles. d-limonene (33.35–89.17%) w…
Genesi geometrica delle volte centriche
1996
Un'analisi completa degli organismi voltati comporta lo studio delle molteplici componenti necessarie alla loro definizione: configurazione geometrica, sistema costruttivo, area storico-geografica di appartenenza, interpretazioni Stilistiche. L’obiettivo di questo studio è indirizzato all' analisi delle volte continue su pianta centrica definibili attraverso le leggi della geometria euclidea. L’indagine si pone all'interno dei confini relativi alla loro configurazione geometrica e il criterio adottato, svincolato da classificazioni di carattere tipologico o stilistico, propone l'identificazione di famiglie geometriche in base alla figura del poligono di base dell'impianto. Si può identifica…
Quantum-chemical determination of Born–Oppenheimer breakdown parameters for rotational constants: the open-shell species CN, CO+ and BO
2013
The quantum-chemical protocol for computing Born-Oppenheimer breakdown corrections to rotational constants in the case of diatomic molecules is extended to open-shell species. The deviation from the Born-Oppenheimer equilibrium rotational constant is obtained by considering three contributions: the adiabatic correction to the equilibrium bond distance, the electronic contribution to the moment of inertia requiring the computation of the rotational g-tensor, and the so-called Dunham correction. Values for the Born-Oppenheimer breakdown parameters of CN, CO+, and BO in their (2)sigma(+) electronic ground states are reported based on coupled-cluster calculations of the involved quantities and …