Theoretical Studies on the First Hyperpolarizabilities of One-dimensional Donor-bridge-acceptor Chromophores and New Applications of BLA in Determining Molecular First Hyperpolarizabilities

We present a quantum-chemical analysis of the relationship between the bond length alteration （BLA） and the static first hyperpolarizability of a series of one-dimensional （1D） chromophores with donor-bridge-acceptor （D-B-A） structures. The calculated results show that the parameter BLA can be considered as an indicator to evaluate the molecular first hyper- polarizability. Along the direction of molecular ground-state dipole moments, the evolutions of BLA can be classified into three categories： the first is a non-monotonic line, which represents most chromophores; the second is monotonic increasing; and the third, contrarily, is monotonic decreasing. On the whole, the first hyperpolarizabilities of these studied chromophores are the monotonic functions of BLA along the direction of dipole moments. Therefore, the first hyperpolarizability of these 1D chromophores can be preliminarily evaluated in terms of the development of BLA without a rigorous computation. In other words, one can roughly estimate the relative magnitude of the first hyperpolarizability according to the optimized geometry.     

Theoretical Studies on the Binding of Cd~（2＋） to Uracil and Its Thio-derivatives

The interaction of Cd2+ with uracil,2-thiouracil,4-thiouracil and 2,4-dithiouracil have been investigated by the density functional theory(DFT) calculations.For uracil and 2,4-dithiouracil,where the two basic sites are the same,Cd2+ attachment to the heteroatom at position 4 is preferred.However,for the systems where both types of basic centers,a carbonyl and a thiocarbonyl groups,are present,Cd2+ association with sulfur is favorable.The enhanced stability of these enolic and thiol forms comes from Cd2+ interaction with two basic sites simultaneously,which thereby triggers a significant aromatization of the ring.More significantly,the Cd2+ binding energy with uracil and its thio-derivatives is larger than the tautomerization barriers connecting the diketo-like forms with the corresponding enolic-like tautomers.Consequently,when associated with Cd2+,all tautomers are energetically accessible and should be observed in the gas phase.     

Longifoside-A and -B: two new cerebrosides from Mentha longifolia (Lamiaceae)

Two new N-acyl-glycosphingosines (cerebrosides) named longifoside-A {6'-tetracosenamide, N-[3,4-dihydroxy-1-(hydroxymethyl)-2-(beta-D-glucopyranosyl) heptadecyl]-(6'E)} and B {6'-tetracosenamide, N-[3-hydroxy-1-(hydroxymethyl)-2-(beta-D-glucopyranosyl)-4Z-heptadecenyl]-(6'E)} have been obtained from the methanolic extract of Mentha longifolia belonging to the family Lamiaceae. Both the cerebrosides were purified as their acetate-derivatives: 6'-tetracosenamide, N-[3,4-diacetoxy-1-(acetoxymethyl)-2-(tetraacetoxy-beta-D-glucopyranosyl) heptadecyl]-(6'E) and 6'-tetracosenamide, N-[3-acetoxy-1-(acetoxymethyl)-2-(tetraacetoxy-beta-D-glucopyranosyl)-4Z-heptadecenyl]-(6'E). They were characterized with the aid of 1D and sophisticated 2D-NMR spectroscopic techniques.     

FTIR, FT-Raman spectra and ab initio DFT vibrational analysis of 2-amino-5-chloropyridine

The FTIR and FT-Raman spectra of 2-amino-5-chloropyridine (ACP) has been recorded in the region 4000-400 and 3500-100 cm-1, respectively. The optimized geometry, frequency and intensity of the vibrational bands of ACP were obtained by the ab initio and density functional theory (DFT) levels of theory with complete relaxation in the potential energy surface using 6-31G(d,p) and 6-311+G(2df,2p) basis sets. The harmonic vibrational frequencies were calculated and the scaled values have been compared with experimental FTIR and FT-Raman spectra. The observed and the calculated frequencies are found to be in good agreement. The experimental spectra also coincide satisfactorily with those of theoretically constructed bar type spectrograms.     

Measurement of soil radioactivity levels and radiation hazard assessment in mid Rechna interfluvial region,Pakistan

Radioactivity levels in soil samples, collected from mid Rechna interfluvial region, Pakistan have been estimated by using gamma ray spectrometric technique. ²²⁶Ra, ²³²Th, the primordial radionuclide ⁴⁰K and the artificial radionuclide ¹³⁷Cs have been measured in the soil of the study area. The mean radioactivity levels of ²²⁶Ra, ²³²Th, ⁴⁰K and ¹³⁷Cs were found to be 49.0 ± 1.6, 62.4 ± 3.2, 670.6 ± 33.9 and 3.5 ± 0.4 Bq kg⁻¹ respectively. The mean radium equivalent activity (Ra_eq), outdoor radiation hazard index (H _out), indoor radiation hazard index (H _in) and terrestrial absorbed dose rate for the area under study were determined as 189.9 ± 8.8 Bq kg⁻¹, 0.51, 0.65 and 70.1 nGy h⁻¹ respectively. The annual effective dose to the public was estimated to be 0.43 mSv. The measured values are comparable with other global radioactivity measurements and are found to be safe for public and environment.     

Volatile components,antioxidant and antimicrobial activity of Citrus acida var. sour lime peel oil

Essential oil of Citrus acida Roxb. var. sour lime was analyzed by GC–MS. Out of 59 components 18 were identified from their fragmentation pattern. Among the identified constituents, o-cymene (16.62%) was found as a major component followed by α-cedrene (10.57%), decadienal (8.043%), bisabolene (5.066%) and β-humelene (4.135%). Citronellyl acetate (2.371%), linalool acetate (2.371%), carvone (1.806%), decanone (1.474%), isopulegol acetate (1.296%), farnesol (1.254%), 4′-methoxyacetophenone (1.207%), and Δ-carene (1.070%) were found in minor quantities whereas α-terpineole (0.607%), dihydroxylinalool acetate (0.650%), cis-nerone (0.574%), caryophyllene oxide (0.433%), and 2,2-dimethyl-3,4-octadienal (0.375%) were found in minute amounts.The antimicrobial activity of the essential oil of C. acida was determined by disc diffusion method, against different bacteria (Bacillus subtilis, Bacillus cereus, Staphylococcus aureus, Escherichia coli, Enterobacter aerogenes, Salmonella typhymurium) and fungi (Aspergillus ficuum, Aspergillus niger, Aspergillus fumigatus, Aspergillus flavis, Fusarium saloni, Fusarium oxysporum, Pencillium digitatum, Candida utilis). Maximum zone of inhibition was resulted against B. subtilis (22 mm) followed by C. utilis (20 mm) and B. cereus (19.8 mm), whereas the minimum zone of inhibition was shown by P. digitatum (10 mm). The inhibition zones, measured after 48 h and 96 h, showed that it is active against all tested bacteria and fungi. The results of antioxidant activity of essential oil of C. acida var. sour lime showed that it was able to reduce the stable radical DPPH to yellow-colored DPPH-H reaching 91.7% of DPPH scavenging effect comparative to ascorbic acid being a strong antioxidant reagent.     

Lipid classes of in vitro cultivar of Pakistani citrus

The in vitro cultivar of citrus contained 18.0% lipids after 12 weeks of germination of seed. The lipid was analyzed by GC procedure for its fatty acid composition. The oil contained seven major fatty acid constituents which were later identified by GC. The oil was further analyzed for its classes by means of thin layer chromatography and gas chromatography. The major portion of the lipid classes comprised of neutral lipids (93.9%) and polar lipids (6.1%). The identified neutral lipids comprised of hydrocarbon (1.4%), wax esters (1.5%), sterol esters (5.2%), triglycerides (52.3%), free fatty acids (1.3%), 1,3-diglycerides (6.0%), 1,2-diglycerides (5.0%), glycol (15.2%), sterols (6.0%), 2-monoglycerides (6.4%), 1-monoglycerides (5.3%) and the identified polar lipids comprised of phosphatidyl ethanolamine (1.8%) phosphatidyl choline (0.9%) lysophosphatidyl ethanolamine (1.8%) and phosphatidyl inositol (1.1%).     

Self-adaptive methods for general variational inequalities

It is well known that the general variational inequalities are equivalent to the fixed point problems and the Wiener-Hopf equations. In this paper, we use these alternative equivalent formulations to suggest and analyze some new self-adaptive iterative methods for solving the general variational inequalities. Our results can be viewed as a significant extension of the previously known results for variational inequalities. An example is given to illustrate the efficiency of the proposed method.     

Electrostatic global vortices in a nonuniform cylindrical magneto-plasma

We present nonlinear properties of the low-frequency nonlinear electrostatic waves in a nonuniform bounded magneto-plasma with the equilibrium density and parallel ion velocity gradients along the radial direction. The existence of electrostatic global vortices in a cylindrical magnetoplasma is established. The present results should help to understand the properties of coherent vortical structures in the presence of a magnetic field-aligned ion flow with a radial ion velocity gradient in laboratory magnetoplasmas that are bounded and nonuniform.