Electron scattering from 70Ge and 72Ge

Cross sections have been measured for the elastic and inelastic scattering of electrons from ⁷⁰Ge and ⁷²Ge for momentum transfers from 0.65 to 1.14 fm^?1. Values for the parameters of a Fermi type ground-state charge distribution were obtained from a phase shift analysis of the elastic cross sections. The rms charge radius corresponding to these parameters is 4.07±0.02 fm for ⁷⁰Ge and 4.05±0.03 fm for ⁷²Ge. Using DWBA analysis the reduced transition probabilities for the electroexcitation of the 2₁⁺ and 3₁^? states were found to be: B(E2, ω)↑ = 19.7±1.2, 26.8±2.0 W.u.; B(E3, ω)↑ = 36±5, 37±7 W.u. for ⁷⁰Ge and ⁷²Ge respectively. The J^π = 3^? assignments for the state at 2.562 MeV in ⁷⁰Ge and 2.515 MeV in ⁷²Ge are confirmed.     

Complete relative stereochemistry of multiple stereocenters using only residual dipolar couplings

Residual dipolar couplings (RDCs), in combination with molecular order matrix calculations, were used to unambiguously determine the complete relative stereochemistry of an organic compound with five stereocenters. Three simple one-dimensional experiments were utilized for the measurements of (13)C-(1)H, (13)C-(19)F, (19)F-(1)H, and (1)H-(1)H RDCs. The order matrix calculation was performed on each chiral isomer independently. The fits were evaluated by the comparison of the root-mean-square deviation (rmsd) of calculated and measured RDCs. The order tensor simulations based on two different sets of RDC data collected with phage and bicelles are consistent. The resulting stereochemical assignments of the stereocenters obtained from using only RDCs are in perfect agreement with those obtained from the single-crystal X-ray structure. Six RDCs are found to be necessary to run the simulation, and seven are the minimum to get an acceptable result for the investigated compound. It was also shown that (13)C-(1)H and (1)H-(1)H RDCs, which are the easiest to measure, are also the most important and information-rich data for the order matrix calculation. The effect of each RDC on the calculation depends on the location of the corresponding vector in the structure. The direct RDC of a stereocenter is important to the configuration determination, but the configuration of stereocenters devoid of protons can also be obtained from analysis of nearby RDCs.     

Three-dimensional packing structure and electronic properties of biaxially oriented poly(2,5-bis(3-alkylthiophene-2-yl)thieno[3,2-b]thiophene) films

We use a systematic approach that combines experimental X-ray diffraction (XRD) and computational modeling based on molecular mechanics and two-dimensional XRD simulations to develop a detailed model of the molecular-scale packing structure of poly(2,5-bis (3-tetradecylthiophene-2-yl)thieno[3,2-b]thiophene) (PBTTT-C(14)) films. Both uniaxially and biaxially aligned films are used in this comparison and lead to an improved understanding of the molecular-scale orientation and crystal structure. We then examine how individual polymer components (i.e., conjugated backbone and alkyl side chains) contribute to the complete diffraction pattern, and how modest changes to a particular component orientation (e.g., backbone or side-chain tilt) influence the diffraction pattern. The effects on the polymer crystal structure of varying the alkyl side-chain length from C(12) to C(14) and C(16) are also studied. The accurate determination of the three-dimensional polymer structure allows us to examine the PBTTT electronic band structure and intermolecular electronic couplings (transfer integrals) as a function of alkyl side-chain length. This combination of theoretical and experimental techniques proves to be an important tool to help establish the relationship between the structural and electronic properties of polymer thin films.     

Solution-Phase and Magnetic Approach towards Understanding Iron Gall Ink-like Nanoassemblies

Metal-containing tubes: The structures of several iron-containing C-methylpyrogallol[4]arene (PgC(1) ) nanoassemblies were studied in both the solid and solution phases. The nanoassemblies have a tubular architecture with the iron as part of the framework (see picture; gray C, red O, turquoise/blue Fe), and magnetic analysis suggests a canted or spiral arrangement of the iron centers.     

Metrology needs and NIST resources for the forensic DNA community

With the advent of forensic DNA profiling in the mid-1980s, this technology has had a positive impact on the criminal justice system, helping to convict the guilty and exonerate the innocent. The field has evolved from focusing on multilocus markers throughout the nuclear DNA genome to the use of autosomal short tandem repeat (STR) markers. Other marker systems such as mitochondrial DNA and Y-chromosomal STR testing have also found an important niche for the identification of missing persons and historical investigations. Given the importance of forensic DNA testing, it is critical that laboratories include proper controls and validated procedures for making quality measurements. In the United States, the National Institute of Standards and Technology (NIST) developed several standard reference materials (SRMs) to meet the needs of the forensic DNA community. Here, we discuss a brief history of forensic DNA testing and the development of NIST SRMs and educational resources for the field over the last 20 years.     

Formation of kinetically trapped nanoscopic unilamellar vesicles from metastable nanodiscs

Zwitterionic long-chain lipids (e.g., dimyristoyl phosphatidylcholine, DMPC) spontaneously form onion-like, thermodynamically stable structures in aqueous solutions (commonly known as multilamellar vesicles, or MLVs). It has also been reported that the addition of zwitterionic short-chain (i.e., dihexanoyl phosphatidylcholine, DHPC) and charged long-chain (i.e., dimyristoyl phosphatidylglycerol, DMPG) lipids to zwitterionic long-chain lipid solutions results in the formation of unilamellar vesicles (ULVs). Here, we report a kinetic study on lipid mixtures composed of DMPC, DHPC, and DMPG. Two membrane charge densities (i.e., [DMPG]/[DMPC] = 0.01 and 0.001) and two solution salinities (i.e., [NaCl] = 0 and 0.2 M) are investigated. Upon dilution of the high-concentration samples at 50 °C, thermodynamically stable MLVs are formed, in the case of both weakly charged and high salinity solution mixtures, implying that the electrostatic interactions between bilayers are insufficient to cause MLVs to unbind. Importantly, in the case of these samples small angle neutron scattering (SANS) data show that, initially, nanodiscs (also known as bicelles) or bilayered ribbons form at low temperatures (i.e., 10 °C), but transform into uniform size, nanoscopic ULVs after incubation at 10 °C for 20 h, indicating that the nanodisc is a metastable structure. The instability of nanodiscs may be attributed to low membrane rigidity due to a reduced charge density and high salinity. Moreover, the uniform-sized ULVs persist even after being heated to 50 °C, where thermodynamically stable MLVs are observed. This result clearly demonstrates that these ULVs are kinetically trapped, and that the mechanical properties (e.g., bending rigidity) of 10 °C nanodiscs favor the formation of nanoscopic ULVs over that of MLVs. From a practical point of view, this method of forming uniform-sized ULVs may lend itself to their mass production, thus making them economically feasible for medical applications that depend on monodisperse lipid-based systems for therapeutic and diagnostic purposes.