Cavity shape effect on pKa prediction of small amines

Cavity shape affects the free energy of solvation by which pK_a changes. In this work, we have used different level of theories and basis sets combine with the PCM model of solvation to predict acidity constants of small ammonium ions during their protonation in aqueous solution. Three different kinds of models including UAHF, Bondi, and Pauling have been chosen to study that how a cavity shape changes acidity constant. Contrary to the previous results of literature for bulky ammonium ions, the difference between our results is not very much. Predictions show that in some levels and basis sets UAHF model is the best, while in some other cases it is the worst.     

Multiquadric approximation scheme on the numerical solution of delay differential systems of neutral type

In this paper, the aim is to present the multiquadric approximation scheme on the numerical solution of delay differential systems of neutral type. In presenting the process of the solution, the error estimation and run time of the method is introduced. We present the advantages of using the method and compare it with other methods. Comparing the numerical results obtained from the other methods, demonstrate the high accuracy and the efficiency of the proposed method. Also, we present some experiments in which numerical results show that the method works excellently, even where the data points are scattered. This indicates that the method is stable too.     

Construction of the Superposition of Displaced Fock States and Entangled Displaced Fock States

In this paper, at first we will construct the superposition of two displaced Fock states and two-mode entangled displaced Fock states mathematically by presenting theoretical methods. In these methods, we will introduce new operators using the parity and displacement operators. It will be observed that the superposition of two displaced Fock states and two-mode entangled displaced Fock states are constructed via the action of the introduced operators on one-mode and two-mode Fock states, respectively. Next, we will show that the presented methods have the potential ability to produce the superposition consist of more than two displaced Fock states and multi-mode entangled displaced Fock states, too.     

Strain field and extrusion load in ECAE process of bi-metal circular cross section

In this paper the previous velocity field proposed by the authors for the prediction of strain field and deformation load of circular cross section billet in ECAE process has been extended to take into account the deformation behavior of bimetal circular billet in the same process. Accordingly, using Bezier method, as a robust method for determining the geometry of the streamlines, the strain field developed in the circular bimetal billet is calculated. Then, based on the kinematically admissible velocity and strain fields and using the upper bound theorem the ECAE load is predicted. It was found that at constant inner corner angle of ECAE die, with decreasing of outer curve corner the inhemogenity of strain distribution is decreased and the ECAE force is increased. Also, at a constant outer curve corner, by decreasing the inner corner angle, the extrusion load is increased. A good agreement was found between the predicted and experimental results.     

Phenolics and flavonoids compounds, phenylanine ammonia lyase and antioxidant activity responses to elevated CO₂ in Labisia pumila (Myrisinaceae)

A split plot 3 × 3 experiment was designed to examine the impact of three concentrations of CO? (400, 800 and 1,200 μmol·mol?1) on the phenolic and flavonoid compound profiles, phenylalanine ammonia lyase (PAL) and antioxidant activity in three varieties of Labisia pumila Benth. (var. alata, pumila and lanceolata) after 15 weeks of exposure. HPLC analysis revealed a strong influence of increased CO? concentration on the modification of phenolic and flavonoid profiles, whose intensity depended on the interaction between CO? levels and L. pumila varieties. Gallic acid and quercetin were the most abundant phenolics and flavonoids commonly present in all the varieties. With elevated CO? (1,200 μmol·mol?1) exposure, gallic acid increased tremendously, especially in var. alata and pumila (101-111%), whilst a large quercetin increase was noted in var. lanceolata (260%), followed closely by alata (201%). Kaempferol, although detected under ambient CO? conditions, was undetected in all varieties after exposure. Instead, caffeic acid was enhanced tremendously in var. alata (338~1,100%) and pumila (298~433%). Meanwhile, pyragallol and rutin were only seen in var. alata (810 μg·g?1 DW) and pumila (25 μg·g?1 DW), respectively, under ambient conditions; but the former compound went undetected in all varieties while rutin continued to increase by 262% after CO? enrichment. Interestingly, naringenin that was present in all varieties under ambient conditions went undetected under enrichment, except for var. pumila where it was enhanced by 1,100%. PAL activity, DPPH and FRAP also increased with increasing CO? levels implying the possible improvement of health-promoting quality of Malaysian L. pumila under high CO? enrichment conditions.     

Dithiocarbamates as an Efficient Intermediate for the Synthesis of Symmetrical Substituted 2,5‐Diamino‐1,3,4‐thiadiazoles in Water

Synthesis of symmetrical substituted 2,5‐diamino‐1,3,4‐thiadiazoles is described. Reaction of easily prepared dithiocarbamates with hydrazine gives the corresponding thiadiazoles in moderate to good yields. This method is new, efficient, and simple especially in the work‐up procedure.     

One‐pot three components synthesis of alkyl indeno [1,2‐b]‐quinoxalin‐11‐ylideneacetates in water and under solvent‐free conditions

We introduced a very simple, one‐pot three component procedure for preparation of alkyl indeno[1,2‐b]quinoxalin‐11‐ylideneacetates 4 from reaction of ninhydrin 1 , phenylenediamines 2 , (alkoxycarbonylmethyl)triphenylphosphonium bromides 3 , and sodium acetate in water and under solvent‐free conditions. © 2005 Wiley Periodicals, Inc. Heteroatom Chem 16:549–552, 2005; Published online in Wiley InterScience ( www.interscience.wiley.com ). DOI 10.1002/hc.20136