Occupied and Unoccupied Orbitals of C60 and C70

Abstract

The full spectrum of occupied and unoccupied σ and π orbitals is presented for solid C₆₀, C₇₀, and graphite, using Cls emission and absorption spectroscopy. There are significant diffcrences between C₆₀ and C₇₀, and even larger changes relative to their infinite analog graphite (C∝). A comparison is made with photocmission and inverse photoemission results, along with first principles quasiparticle calculations.     

Cycloaddition of Aroyl Isothiocyanate: A Novel Synthesis of Triazine,Oxazine, Pyrimidine,and Pyridine Derivatives

A simple and direct synthetic methodology for a novel series of azines and their annulated systems was performed. Heterocyclization of acyl isothiocyanate 2 with urea or malononitrile gave s‐triazine 4 and 1,3‐oxazine 7 derivatives, respectively. The reaction of heteroallene 1 with acetylacetone tolerated 2‐thioxopyridine derivative 9 . The latter compound underwent heterocyclization with urea, hydrazine hydrate, or phenyl hydrazine to give the annulated pyridines 10 – 12 . Pyrimidinethione 14 was resulted from reaction of acylisothiocyanate with enamine 13 . Condensation of compound 14 with hydrazine hydrate, phenyl hydrazine, urea, and 3‐nitrobenzaldehyde in the presence of ethyl cyanoacetate or sodium hydroxide afforded 15 – 20 , respectively.     

Determination of Phenolic Compounds in Various Propolis Samples Collected from an African and an Asian Region and Their Impact on Antioxidant and Antibacterial Activities

The biological activities of propolis samples are the result of many bioactive compounds present in the propolis. The aim of the present study was to determine the various chemical compounds of some selected propolis samples collected from Palestine and Morocco by the High-Performance Liquid Chromatography–Photodiode Array Detection (HPLC-PDA) method, as well as the antioxidant and antibacterial activities of this bee product. The chemical analysis of propolis samples by HPLC-PDA shows the cinnamic acid content in the Palestinian sample is higher compared to that in Moroccan propolis. The results of antioxidant activity demonstrated an important free radical scavenging activity (2,2-Diphenyl-1-picrylhydrazyl (DPPH); 2,2′-azino-bis 3-ethylbenzothiazoline-6-sulphonic acid (ABTS) and reducing power assays) with EC₅₀ values ranging between 0.02 ± 0.001 and 0.14 ± 0.01 mg/mL. Additionally, all tested propolis samples possessed a moderate antibacterial activity against bacterial strains. Notably, Minimum Inhibitory Concentrations (MICs) values ranged from 0.31 to 2.50 mg/mL for Gram-negative bacterial strains and from 0.09 to 0.125 mg/mL for Gram-positive bacterial strains. The S2 sample from Morocco and the S4 sample from Palestine had the highest content of polyphenol level. Thus, the strong antioxidant and antibacterial properties were apparently due to the high total phenolic and flavone/flavonol contents in the samples. As a conclusion, the activities of propolis samples collected from both countries are similar, while the cinnamic acid in the Palestinian samples was more than that of the Moroccan samples.     

Lattice norms on the unitization of a truncated normed Riesz space

Positivity - Truncated Riesz spaces was first introduced by Fremlin in the context of real-valued functions. An appropriate axiomatization of the concept was given by Ball. Keeping only the first...     

Effective biosorption of U(VI) from aqueous solution using calcium alginate hydrogel beads grafted with amino-carbamate moieties

Journal of Radioanalytical and Nuclear Chemistry - The kinetics of Co ions sorption on CoTreat® was investigated in the 5–40 mg/L concentration range at a bulk temperature of...     

RuBisCO‐Inspired CO2 Activation and Transformation by an Iridium(I) Complex

The synthesis of a new iridium(I) complex containing an enamido phosphine anion (dbuP^?) and its unique reactivity with CO₂ is reported. The complex binds two equivalents of CO₂ and initiates a highly selective reaction cascade. The reaction leads to the reversible cleavage of CO₂ and the enamido ligand as well. Computational analysis points to the existence of a relatively stable Ir‐CO₂ complex as a reaction intermediate prior to CO₂ cleavage, which was confirmed experimentally. The observed transformation resembles several aspects of enzymatic CO₂ fixation by RuBisCO.     

New identities for 7-cores with prescribed BG-rank

Let $\pi$ be a partition. BG-rank$(\pi )$ is defined as an alternating sum of parities of parts of $\pi$ [A. Berkovich, F.G. Garvan, On the Andrews-Stanley refinement of Ramanujan's partition congruence modulo 5 and generalizations, Trans. Amer. Math. Soc. 358 (2006) 703–726. [1]]. Berkovich and Garvan [The BG-rank of a partition and its applications, Adv. in Appl. Math., to appear in $〈$http://arxiv.org/abs/math/0602362$〉$] found theta series representations for the t-core generating functions ${\sum }_{n?0}{a}_{t,j}(n)q^n$, where $a_{t,j}(n)$ denotes the number of t-cores of n with $\text{BG-rank}=j$. In addition, they found positive eta-quotient representations for odd t-core generating functions with extreme values of BG-rank. In this paper we discuss representations of this type for all 7-cores with prescribed BG-rank. We make an essential use of the Ramanujan modular equations of degree seven [B.C. Berndt, Ramanujan's Notebooks, Part III, Springer, New York, 1991] to prove a variety of new formulas for the 7-core generating function$\prod _{j?1}\frac{(1-q^{7j}{)}^7}{(1-q^j)}\text{.}$These formulas enable us to establish a number of striking inequalities for $a_{7,j}(n)$ with $j=-1,0,1,2$ and $a_7(n)$, such as$a_7(2n+2)?2a_7(n),a_7(4n+6)?10a_7(n)\text{.}$Here $a_7(n)$ denotes a number of unrestricted 7-cores of n. Our techniques are elementary and require creative imagination only.     

Understanding microscopic binding of human microsomal prostaglandin E synthase-1 with substrates and inhibitors by molecular modeling and dynamics simulation

Microsomal prostaglandin E synthase-1 (mPGES-1) is a promising target for development of next-generation anti-inflammatory drugs. It is crucial for rational design of the next-generation anti-inflammatory drugs to know the three-dimensional (3D) structure of mPGES-1 trimer and to understand how mPGES-1 binds with substrates and inhibitors. In the current work, a 3D structural model of human mPGES-1 trimer has been developed, for the first time, by performing combined homology modeling, molecular docking, and molecular dynamics simulation. The 3D structural model enables us to understand how mPGES-1 binds with its substrates/inhibitors, and the key amino acid residues for the mPGES-1 binding with ligands have been identified. The detailed 3D structures and calculated binding free energies for mPGES-1's binding with substrates and inhibitors are all consistent with available experimental data, suggesting that the 3D model of the mPGES-1 trimer and the enzyme-ligand binding modes are reasonable. The new structural insights obtained from this study should be valuable for rational design of next-generation anti-inflammatory drugs.