Theoretical Investigation of Internal Rotation Barriers of 4-(Dimethylaminocinnamaldehyde)

Theoretical study on 4-dimethylaminocinnamaldehyde was done analyzing the barriers of rotation and interpretation of its Raman spectrum. B3LYP Density functional with basis sets up to 6-31G ** with additional f and d functions on C, N, O, and H respectively, calculations were performed. Results indicate trans conformation of the molecule had the lowest energy. Vibrational modes of interest were noted around 500, 1192, 1263, 1316, 1547, and 1608 cm-1. Observed strong enhancement at noted frequencies can be further studied in determining the molecule with other subatomic particles (Ag colloids)

Theoretical Studies of Several Small-Ring Precursors to (+)-JQ1

We present the results of DFT(B3LYP) calculations on several precursors to (+)-JQ1 using an accurate basis set, including a report of conformational analysis, thermochemistry, optimized geometries and electrostatic potentials, and calculated IR and Raman spectra. Species include (I)1H-1,4-diazepin-2(3H)-imine, (II) 9H-[1,2,4]triazolo[4,3-a][1,4]diazepine, (III) 6H-thieno[3,2-f][1,2,4]triazolo[4,3a][1,4]diazepine, and (IV) 4-(4-chlorophenyl)-6H-thieno[3,2f][1,2,4]triazolo[4,3-a][1,4]diazepine. Studies are also reported on monobrominated (II)-(IV) substituted at the chiral center of the seven member ring, including a comparison of the energetics of equatorial versus axial bromination of the parent precursor. Implications with regard to the larger structure of (+)-JQ1 are discussed

X-ray film holder permits single continuous picture of tubing joint

X ray technique produces a clear continuous picture of a welded brazed tubing joint on a single film with one exposure. A stationary X ray source located in the plane of the joint to be inspected, a means of rotating the tube, and a unique internal film holder and positioning fixture are used

Theoretical Study of the Pseudomonic and Monic Acids

The drug Mupirocin has shown positive effects against both Gram-negative and Gram-positive bacteria with varying levels of success. It has been shown to be effective against Methicillin-Resistant Staphylococcus Aureas (MRSA) as a topical treatment in high concentrations. Mupirocin is comprised of pseudomonic acids. The monic acids are structurally similar to the pseudomonic acids and thus function as a good model to better understand the chemical characteristics of the drug. This work presents results of DFT (B3LYP) calculations with an accurate basis set on monic acid A and related species with focus on internal rotation barriers, optimal geometries, IR and Raman spectra, and electrostatic potentials to identify the differences between the monic and pseudomonic acids with an eye towards potential antibacterial treatments

Will Unionism Prosper in Cyber-Space? The Promise of the Internet for Employee Organization

This paper argues that the low cost of information, communication, and interaction on the Web offers trade unions opportunities to improve services and attract members and thus reinvent themselves for the 21st Century. Analyzing current use of the Internet by unions in the United Kingdom and United States, we develop five hypothesis about the impact of the Internet on unions. 1) the Customized Services hypothesis that unions will individualize services; 2) the Cyber-organizing hypothesis that the Web will ease organization and produce virtual minority unions at many non-union firms; 3) the Cyber-democracy hypothesis that the Web will enhance democracy in unions; 4) the Cyber-dispute hypothesis that the Web will become an important space for industrial disputes; and 5) the New Internationalism hypothesis that the Web will strengthen the international labor community. If unions fail to exploit the opportunities on the Web to gain members, we expect other organizations, Internet recruitment sites, specialized advice centers, and the like, to fill the e-union niche.