A new three-stages six-step finite difference pair with optimal phase properties for second order initial and/or boundary value problems with periodical and/or oscillating solutions

A new symmetric six-step method with improved phase properties is introduced, for the first time in the literature, in this paper. The proposed method: (1) is a symmetric nonlinear six-step method, (2) is of three-stages, (3) is of twelfth algebraic order, (4) has vanished the phase-lag and (5) has vanished the derivatives of the phase-lag up to order five. For the new symmetric six-step method we present a detailed theoretical, numerical and computational analysis which consists of: (a) the development of the new three-stages symmetric six-step method, (b) the computation of the local truncation error of the new scheme, (c) the comparative error analysis of the new algorithm with other schemes of the same family: (i) the classical algorithm of the family (i.e. the method with constant coefficients), (ii) the recently proposed method of the same family with vanished phase-lag and its first derivative, (iii) the recently proposed method of the same family with vanished phase-lag and its first and second derivatives, (iv) the recently proposed method of the same family with vanished phase-lag and its first, second and third derivatives and finally (v) the recently proposed method of the same family with vanished phase-lag and its first, second, third and fourth derivatives, (d) the stability and the interval of periodicity analysis for the new developed method and finally (e) the study of the accuracy and computational effectiveness of the new proposed method for the solution of the Schrödinger equation. The theoretical, numerical and computational analysis of the new obtained three-stages symmetric six-step method show the efficiency of the new algorithm compared with other known or recently developed schemes of the literature.     

Synthesis and magnetic properties of new mono- and binuclear iron complexes with salicyloylhydrazono dithiolane ligand

We report here experimental evidence for the formation in the solid state of a new binuclear Fe (III) 2(mu-OMe) 2(HL) 4 complex (H 2L is 2-salicyloylhydrazono-1,3-dithiolane). The isostructural Mn (III) 2(mu-OMe) 2(HL) 4 complex has provided the strongest ferromagnetic interaction value (J approximately 20 cm (-1)) between Mn (III) ions to date. The new iron binuclear compound presented in this study shows antiferromagnetic intramolecular coupling, which agrees with the theoretical study that we previously proposed. During our synthetic work, we also observed an unexpected spontaneous reduction of the new Fe (III)(HL) 2Cl,S complex to the new Fe (II)(H 2L) 2Cl 2 high-spin mononuclear complex. This process has been checked by cyclo-voltammetry as well as pseudosteady voltammetry.     

Synthesis and reactivity of new Ni, Pd, and Pt 2,6-bis(di-tert-butylphosphinito)pyridine pincer complexes

Synthesis and characterization of new (PONOP) [2,6-bis(di-tert-butylphosphinito)pyridine] metal (Ni, Pd, Pt) complexes are reported. Surprisingly, these compounds [(PONOP)MCl]Cl in the presence of 1 equiv of superhydride (LiEt(3)BH) formed a new class of complexes (H-PONOP)MCl, in which the pyridine ring in the PONOP ligand lost its aromaticity as a result of hydride attack at the para position of the ring. The new Ni-H compound [(H-PONOP)NiH] was synthesized by reacting (H-PONOP)NiCl with 1 equiv of superhydride. Analogous Pd and Pt compounds were prepared. Reactivity of these new pincer complexes toward MeLi and PhLi also has been studied. These Ni complexes catalyzed the hydrosilylation of aldehyde. In some cases characterization of new (PONOP)M complexes was difficult because of high instability due to degradation of the P-O bond.     

New Series of Pyrazoles and Imidazo-Pyrazoles Targeting Different Cancer and Inflammation Pathways

(1) Background: different previously synthesized pyrazoles and imidazo-pyrazoles showed interesting anti-angiogenic action, being able to interfere with ERK1/2, AKT and p38MAPK phosphorylation in different manners and with different potency; (2) Methods: here, a new small compound library, endowed with the same differently decorated chemical scaffolds, has been synthetized to obtain new agents able to inhibit different pathways involved in inflammation, cancer and human platelet aggregation. (3) Results: most of the new synthesized derivatives resulted able to block ROS production, platelet aggregation and p38MAPK phosphorylation both in platelets and Human Umbilical Vein Endothelial cells (HUVEC). This paves the way for the development of new agents with anti-angiogenic activity.     

Abietane lactones and iridoids from Goldfussia yunnanensis

Two new abietane diterpene lactones (1--2), three new abietane diterpene lactone glycosides (3--5) and a new iridoid glycoside (6), together with five known compounds, were isolated from the aerial parts of Goldfussia yunnanensis. The new compounds were determined to be 18-hydroxyhelioscopinolide A (1), 18-oxohelioscopinolide A (2), 18-hydroxy-3-O-beta-D-glucopyranosylhelioscopinolide A (3), 3-O-beta-D-glucopyranosylhelioscopinolide A (4), 3-O-beta-D-galactopyranosylhelioscopinolide A (5), and 6-O-trans-cinnamoyl E-harpagoside (6) on the basis of spectral data and chemical evidence.     

Sesquiterpenes and alkaloids from Lindera chunii and their inhibitory activities against HIV-1 integrase

Three new eudesmane type sesquiterpenoid lindenanolides E (1), F (2) and G (3), and two new aporphine alkaloid lindechunines A (18) and B (20) were isolated from roots of Lindera chunii MERR., together with seven known sesquiterpenes including a new naturally-occurring lindenanolide H (4) and eight known aporphine alkaloids. The structures of these compounds were determined by spectroscopic means. Of the isolated compounds, hernandonine (14), laurolistine (16), 7-oxohernangerine (17) and lindechunine A (18) showed significant anti-human immunodeficiency virus type 1 (HIV-1) integrase activity with IC(50) values of 16.3, 7.7, 18.2 and 21.1 microM, respectively. The major alkaloids presented in the roots of L. chunii were quantitatively analyzed by an HPLC method.     

Detection, characterization and identification of phenolic acids in Danshen using high-performance liquid chromatography with diode array detection and electrospray ionization mass spectrometry

By using HPLC-diode array detection-electrospray ion trap tandem mass spectrometry (HPLC-DAD-ESI-MS(n)) in negative ion mode, we have analyzed the fragmentation pathways of 11 phenolic acids which were isolated from Danshen. Then the extract of Danshen was analyzed, and a total of 42 phenolic acids, including sixteen new minor constituents, were identified or tentatively identified for the first time. A new solid-phase extraction (SPE) method, new HPLC separation method, new liquid chromatography (LC)-MS and LC-MS(n) (n=3-5) data and proposed fragmentation pathways, LC retention time for phenolic acids are reported.     

Synthesis and Characterization of new Monomers and Polymers Containing Hindered Piperidine Groups

Abstract

Two new methacryloyl ureas, 1-(2-methylacryloyl)-3-(2,2,6,6-tetra-methylpiperidin-4-yl)-urea and 1-butyl-3-(2-methylacryloyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)-urea (monomer I and monomer II), were prepared by the addition reaction of 2-methylacryloyl iso-cyanate with 2,2,6,6-tetramethylpiperidin-4-yl-amine or butyl-(2,2,6,6-tetramethylpiperidin-4-yl)-amine in a molar ratio of 1:1 at low or room temperature. In a similar way, the syntheses of two new methacryloyl carbamates, 1-(2,2,6,6-tetra-methylpiperidin-4-yl)-3-(2-methylacryloyl)-carbamate and l-(1,2,2,6,6-pentamethyl-piperidin-4-yl)-3-(2-methylacryloyl)-carbamate (monomer III and monomer IV), were completed by the reaction of 2,2,6,6-tetra-methylpiperidin-4-ol or 1,2,2,6,6-pentamethylpiperidin-4-ol with 2-methylacryloyl isocyanate in the presence of dibutyltin dilaurate as catalyst at 60°C. The four new monomers were homopolymerized, and copolymerized with styrene by AIBN as initiator at 70°C. The structures of the new monomers and their polymers were characterized by FT-IR and NMR spectroscopy and by GPC.     

Sesquiterpenes, nortriterpenes and other constituents from Ligularia tongolensis

Two new eremophilane-type sesquiterpenes, 3beta-(2'-methylbutanoyloxy)-8betaH-eremophil-7(11)-ene-12,8alpha-(14,6alpha)-diolide (1) and 8betaH-eremophil-3,7(11)-diene-12,8alpha(14,6alpha)-diolide (2), and two new norursane-type triterpenes, 2alpha,3beta,19alpha-trihydroxy-28-norurs-12-ene (7) and 2alpha,3alpha,19alpha-trihydroxy-28-norurs-12-ene (8), were isolated from the roots of Ligularia tongolensis, together with nine known compounds. The structures of the new compounds were elucidated by spectroscopic methods.     

New sesquiterpenes and calebin derivatives from Curcuma longa

One novel sesquiterpene with new skeleton, (6S)-2-methyl-6-(4-hydroxyphenyl-3-methyl)-2-hepten-4-one (1), two new bisabolane sesquiterpenes, (6S)-2-methyl-6-(4-hydroxyphenyl)-2-hepten-4-one (2), (6S)-2-methyl-6-(4-formylphenyl)-2-hepten-4-one (3), and two calebin derivatives, 4'-(4'-hydroxyphenyl-3'-methoxy)-2'-oxo-3'-butenyl-3-(4'-hydroxyphenyl)-propenoate (4) and 4'-(4'-hydroxyphenyl)-2'-oxo-3'-butenyl-3-(4'-hydroxyphenyl-3'-methoxy)-propenoate (5) were isolated along with five known bisabolane sesquiterpenes from Curcuma longa. 1-4 were new compounds and 5 was a new natural product. Their structures were established by spectral methods.     

Vibrational infrared intensities and polar tensors of 1,2-difluoroethylenes

The polar tensors of cis and trans-1,2-difluoroethylenes have been determined with new normal modes based in a reassignment of nu(7) and nu(12) bands of the trans isomers and frequency values corrected for Fermi resonances and phase shifts. The signs of the dipole moment derivatives (and its directions, for B(u) symmetry species) were considered to be those of MP2/6-31G** estimates. Root mean square errors calculated for the new tensor element values from each pair of isotopomers (trans-1,2-C(2)H(2)F(2)/trans-1,2-C(2)D(2)F(2) and cis-1,2-C(2)H(2)F(2)/cis-1,2-C(2)D(2)F(2)) show that the new polar tensor sets fit the isotopic invariance criterion better than previously reported sets. The accuracy of polar tensor transference procedures was tested by calculating the infrared intensities of trans-1,2-C(2)H(2)F(2) through the new polar tensors of the cis isomer. The resulting estimates are very accurate and also support the new band assignment, though the A(6) intensity remains still somewhat underestimated.     

Synthesis,Photophysical and Electronic Properties of Mono-, Di-, and Tri-Amino-Substituted Ortho-Perylenes,and Comparison to the Tetra-Substituted Derivative

We synthesized a series of new mono-, di-, tri- and tetra-substituted perylene derivatives with strong bis(para-methoxyphenyl)amine (DPA) donors at the uncommon 2,5,8,11-positions. The properties of our new donor-substituted perylenes were studied in detail to establish a structure-property relationship. Interesting trends and unusual properties are observed for this series of new perylene derivatives, such as a decreasing charge transfer (CT) character with increasing number of DPA moieties and individual reversible oxidations for each DPA moiety. Thus, (DPA)-Per possesses one reversible oxidation while (DPA)₄-Per has four. The mono- and di-substituted derivatives display unusually large Stokes shifts not previously reported for perylenes. Furthermore, transient absorption measurements of the new derivatives reveal an excited state with lifetimes of several hundred microseconds, which sensitizes singlet oxygen with quantum yields of up to 0.83.     

Structural,conformational and therapeutic studies on new thiazole complexes: drug-likeness and MOE-simulation assessments

Research on Chemical Intermediates - A series of new complexes derived from Pd(II), Cu(II) and Fe(III) ions reacted with thiazole derivative (HL, CPTP) was prepared. Structures of all new compounds...     

New sesquiterpenoid and triterpenoids from the fruits of Rhizophora mucronata

A new sesquiterpene (1) and two new pentacyclic triterpenoid esters (2, 3) together with three known compounds (4-6) were isolated from the fruits of Rhizophora mucronata. Their structures were elucidated by analysis of their spectroscopic data. The new compounds were characterized as 3-hydroxy-3,7,11-trimethyl-9-oxododeca-1,10-diene (mucronatone, 1), 3beta-E-caffeoyltaraxerol (2) and 3beta-Z-caffeoyltaraxerol (3).     

Isolation and identification of two new flavanones and a chalcone from Citrus kinokuni

Two new flavanones and one chalcone were isolated from the peel of Citrus kinokuni Hort. ex Tanaka and identified as (2S)-5,6,7,8,4'-pentamethoxyflavanone (1), (2S)-5,6,7,3',4'-pentamethoxyflavanone (2) and 2'-hydroxy-3,4,3',4',6'-pentamethoxychalcone (3). The structures of new compounds were elucidated by spectroscopic analysis.     

A new six-step algorithm with improved properties for the numerical solution of second order initial and/or boundary value problems

A new four-stages symmetric six-step finite difference pair with improved properties is developed in this paper and for the first time in the literature. The new finite difference pair: (1) is a symmetric non-linear six-step method, (2) is of four stages, (3) is of fourteenth algebraic order, (4) has eliminated the phase-lag, (5) has eliminated the first derivative of the phase-lag. A numerical analysis of the new developed finite difference pair is presented. The analysis of the scheme consists of: (1) the production of the new four-stages symmetric six-step finite difference pair, (2) the calculation of the local truncation error of the new finite difference pair, (3) the comparative error analysis of the new method with other scheme of the same family which is the classical finite difference pair of the family (i.e. the finite difference pair with constant coefficients). (4) The stability and an interval of periodicity analysis and (5) finally, the study of the numerical and computational efficiency of the new method for the solution of the Schrödinger equation. The theoretical and numerical achievements for the new obtained four-stages symmetric six-step finite difference pair show its efficiency compared with other known or recently obtained schemes of the literature.     

Synthesis and spectral characterization of 2'-hydroxy chalconate complexes of ruthenium(II) and their catalytic and biological applications

The reactions of [RuHCl(CO)(B)(EPh(3))(2)] (B=EPh(3) or pyridine; E=P or As) and 2'-hydroxychalcones in 1:2 ratio led to the formation of [Ru(CO)(B)(L)(2)] (B=PPh(3), AsPh(3) or Py; L=2'-hydroxychalcones). The new complexes have been characterized by analytical and spectral (IR, electronic and (1)H NMR) data. They have been assigned an octahedral structure. The new complexes were found to catalyze the oxidation of alcohols to aldehydes using N-methylmorpholine-N-oxide as co-oxidant. All the new complexes were found to be active against bacteria such as E. coli, Salmonella typhi and fungi Aspergillus niger. The activity was compared with standard Streptomycin or Bavistin.     

Five new sesquiterpenoids and a new diterpenoid from Erigeron annuus (L.) PERS., Erigeron philadelphicus L. and Erigeron sumatrensis RETZ

The aerial parts of Erigeron annuus (L.) PERS., E. philadelphicus L. and E. sumatrensis RETZ. (Compositae) have been investigated chemically. A new sesquiterpenoid, 6beta,14-epoxyeudesm-4(15)-en-1beta-ol (1), and a new diterpenoid, philadelphinone (6), have been isolated from E. philadelphicus. Four new sesquiterpenoids, (7R*)-opposit-4(15)-ene-1beta,7-diol (2), 11-methoxyopposit-4(15)-en-1beta-ol (3), 15-methoxyisodauc-3-ene-1beta,5alpha-diol (4) and 10alpha-hydroxycadin-4-en-15-al (5), have been isolated from E. annuus. Compounds 2 and 4 were also isolated from E. sumatrensis. The structures of the new compounds were elucidated on the basis of their spectral data.     

Apoptolidins B and C: isolation, structure determination, and biological activity

[reaction: see text] Apoptolidin (1) is a promising new therapeutic lead that exhibits remarkable selectivity against cancer cells relative to normal cells. We report the isolation, characterization, solution structure, stability, and biological activity of two new members of this family: apoptolidins B (2) and C (3). These new agents are found to have antiproliferative activity on par with or better than apoptolidin itself in an assay with H292 lung cancer cells.     

Characterization, synthesis and self-aggregation of (-)-alternarlactam: a new fungal cytotoxin with cyclopentenone and isoquinolinone scaffolds

(-)-Alternarlactam [(-)-1], a new promising cytotoxin against two human cancer cell lines, was isolated from an endophyte culture and synthesized (along with (+)-1) from readily available starting materials. The absolute configuration, chirality-activity relevance and self-aggregation of (-)-1 were assigned by a combination of synthetic, spectroscopic and computational approaches. The full characterization of the new fungal cytotoxin may provide valuable information in the discovery of new antitumor agents.