Application of chromium‐doped fullerene as a carrier for thymine and uracil nucleotides: Comprehensive density functional theory calculations

The interactions of the nucleobases thymine (C₅H₆N₂O₂) and uracil (C₄H₄N₂O₂) with Cr‐doped C₂₀ fullerene (C₁₉Cr) are investigated by performing density functional theory calculations. The adsorption of these nucleobases on C₁₉Cr leads to two distinct geometries (P1 and P2) differing in the orientation of the nucleobases. The interaction of the nucleobases with the C₁₉Cr nanocluster is highly exothermic, revealing that they are chemically adsorbed on C₁₉Cr. The results show that the binding energy of the thymine–C₁₉Cr complex is slightly higher than that of the uracil–C₁₉Cr complex. In addition, the P2 geometry is more stable compared to P1 due to the higher binding energy in the former configuration. However, based on the results of natural bond orbital and frontier molecular orbitals analyses, the C₁₉Cr nanocage has higher reactivity with the nucleobases in P1 geometry in comparison with P2 due to the larger charge transfer and orbital hybridization in the former geometry. Moreover, the band gap of the C₁₉Cr nanocage decreases after interaction with the nucleobases, and interestingly the impact is more pronounced for P1 geometry, confirming the higher sensitivity of C₁₉Cr to the nucleobases in P1 geometry. Our findings reveal the promising potential of C₁₉Cr as an organometallic carrier for nucleobases thymine and uracil.     

Packing,covering and tiling in two-dimensional spaces

Packing, covering and tiling is a fascinating subject in pure mathematics. It mainly deals with arrangement patterns and efficiencies of geometric objects. This subject has a long and rich history, even back to Kepler, Newton, Lagrange and Gauss. Inspired by its applications and with the help of computing methods, in recent years it has become a very active research area in mathematics once again. Most of the fundamental problems in this subject can be characterized as simple sounding but challenging. This subject has important applications in many other areas such as Number Theory, Logic, Complex Analysis, Optimization, Coding Theory, Crystallography, Material Science, Industry, and even Biology. In spite of the long history, many of its key problems are still open, even in the plane. The purpose of this paper is to present a comprehensive review for packing, covering and tiling in the two-dimensional spaces. We will focus on the key problems, the fundamental results, the creative ideas, some important applications, and some significant connections with other areas.     

Nuclear data for the cyclotron production of ~（117）Sb and ~（90）Nb

This presented study is to make comparison of cross sections to produce ¹¹⁷Sb and ⁹⁰Nb via different reactions with particle incident energy up to 70 MeV as a part of systematic studies on particle-induced activations on enriched Sn, Y₂O₃ and ZrO₂ targets, theoretical calculation of production yield, calculation of required thickness of target and suggestion of optimum reaction to produce Antimony-117 and Niobium-90.     

Complete NMR analysis of oxytocin in phosphate buffer

Complete NMR analysis of oxytocin (OXT) in phosphate buffer was elucidated by one‐dimensional (1D)‐ and two‐dimensional (2D)‐NMR techniques, which involve the assignment of peptide amide NH protons and carbamoyl NH₂ protons. The ¹H? ¹⁵N correlation of seven amide NH protons and three carbamoyl NH₂ protons were also shown by HSQC NMR of OXT without ¹⁵N enrichment. Copyright © 2009 John Wiley & Sons, Ltd.     

13C isotope effects on 1H chemical shifts: NMR spectral analysis of 13C‐labelled D‐glucose and some 13C‐labelled amino acids

The one‐ and two‐bond ¹³C isotope shifts, typically ?1.5 to ?2.5 ppb and ?0.7 ppb respectively, in non‐cyclic aliphatic systems and up to ?4.4 ppb and ?1.0 ppb in glucose cause effects that need to be taken into account in the adaptive NMR spectral library‐based quantification of the isotopomer mixtures. In this work, NMR spectral analyses of some ¹³C‐labelled amino acids, D ‐glucose and other small compounds were performed in order to obtain rules for prediction of the ¹³C isotope effects on ¹H chemical shifts. It is proposed that using the additivity rules, the isotope effects can be predicted with a sufficient accuracy for amino acid isotopomer applications. For glucose the effects were found strongly non‐additive. The complete spectral analysis of fully ¹³C‐labelled D ‐glucose made it also possible to assign the exocyclic proton signals of the glucose. Copyright © 2009 John Wiley & Sons, Ltd.     

SQSQh: 1H‐detected SQ–SQ experiment for determination of signed silicon–carbon coupling constants

A new variant of SQ–SQ pulse sequence (SQSQh) for relative sign determination and detection of small silicon–carbon couplings over more than one bond is presented. In the SQSQh sequence, proton detection replaces carbon detection used in the original SQ–SQ pulse sequence (SQSQc). The theoretical gain in sensitivity was experimentally tested on two samples (trimethylsiloxyethane, 1, and 1,2,4‐tris(trimethylsiloxy)benzene, 2), the experimentally found gain provided by the SQSQh over the SQSQc method varied between 6 and 8. The method can be applied to linear spin systems, i.e. to systems where the silicon is coupled to the carbon in question and to any hydrogen not necessarily bonded to the carbon. Copyright © 2010 John Wiley & Sons, Ltd.     

NMR assignment and characterization of proton exchange of the ellagitannin granatin B

Granatin B, a complex ellagitannin extracted from pomegranate fruit, has two equilibrating isomers, form a and form b. A full ensemble of proton and carbon‐13 NMR methods over a wide range of temperature enabled a complete assignment of the more abundant isomer and showed it to be form b. This result is based on the NMR data for granatin alone and agrees with the previous determinations which were based on a combination of chemical methods and a partial assignment of the NMR spectra. The new NMR spectra also yield exchange rates for the hydroxyl protons as a function of temperature. A molecular model involving hydrogen bonding provides an explanation for the exchange data. Copyright © 2010 John Wiley & Sons, Ltd.     

Synthesis and complete assignment of the 1H and 13C NMR signals of new acetamido and aminoflavonoid derivatives

The complete ¹H and ¹³C NMR assignment of 9 acetamidochalcones, 18 acetamidoflavones, 18 aminoflavones, 9 acetamidoflavonols and 9 aminoflavonols has been performed using one‐ and two‐dimensional NMR techniques including COSY, HMQC and HMBC experiments. Copyright © 2010 John Wiley & Sons, Ltd.