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Yoshida T.,Hiroshima University | Farone W.A.,411 Ca Inc. | Xantheas S.S.,Pacific Northwest National Laboratory
Journal of Physical Chemistry B | Year: 2014

We report extensive conformational searches of the gas-phase neutral nicotine, nornicotine, and their protonated analogs and the pathways and barriers for the interconversion between their various isomers that are based on ab initio second-order Møller-Plesset perturbation (MP2) electronic structure calculations. Initial searches were performed with the 6-31G(d,p), and the energetics of the most important structures were further refined from geometry optimizations with the larger aug-cc-pVTZ basis set. On the basis of the calculated free energies at T = 298 K for the gas-phase molecules, neutral nicotine has two dominant trans conformers, whereas neutral nornicotine is a mixture of several conformers. For nicotine, the protonation on both the pyridine and the pyrrolidine sites is energetically competitive, whereas nornicotine prefers protonation on the pyridine nitrogen. The protonated form of nicotine is mainly a mixture of two pyridine-protonated trans conformers and two pyrrolidine-protonated trans conformers, whereas the protonated form of nornicotine is a mixture of four pyridine-protonated trans conformers. Nornicotine is conformationally more flexible than nicotine; however, it is less protonated at the biologically important pyrrolidine nitrogen site. The lowest energy isomers for each case were found to interconvert via low (<6 kcal/mol) rotational barriers around the pyridine-pyrrolidine bond. These barriers are much lower than previous estimates based on lower levels of theory obtained without relaxation of the structure along the path. Nicotine was found to bind more strongly to tryptophan (Trp) than nornicotine, a finding that is consistent with nicotine's enhanced affinity in the nicotinic acetylcholide receptor. © 2014 American Chemical Society. Source

De Paoli G.,Oak Ridge National Laboratory | Lewis Sr. S.A.,Oak Ridge National Laboratory | Schuette E.L.,Oak Ridge National Laboratory | Lewis L.A.,Oak Ridge National Laboratory | And 2 more authors.
Journal of Forensic Sciences | Year: 2010

Photo- and thermal-degradation studies on eccrine fingerprint components are presented herein. Dilute distinct solutions of urea, lactic acid, and seven amino acids were deposited on steel coupons and Teflon ® disks, exposed to artificial sunlight or heat, extracted, and analyzed. This aim of this study was to determine whether the investigated eccrine components, previously determined to be Raman active for a parallel study, experienced photo- or thermally induced degradation, and if so, to determine the rate and identify any detectable products. Neither the amino acids nor urea exhibited photo-degradation; however, when heated for a period of three minutes, the onset of thermal-degradation was initiated at 100°C for the amino acids and 100°C for urea. Lactic acid, the major polymerization initiator of superglue fuming, showed photochemical and thermal-degradation. These results could be used for future development of new latent fingerprint visualization methods, especially when lactic acid is degraded. © 2010 American Academy of Forensic Sciences. Source

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Ma Y.,University of California at Davis | Chassy A.W.,University of California at Davis | Miyazaki S.,GL Sciences Inc. | Motokawa M.,GL Sciences Inc. | And 13 more authors.
Journal of Chromatography A | Year: 2015

Prototype small-size (1.0mm I.D., 5cm long) columns for reversed-phase HPLC were evaluated in relation to instrument requirements. The performance of three types of columns, monolithic silica and particulate silica (2μm, totally porous and 2.6μm, core-shell particles) was studied in the presence of considerable or minimal extra-column effects, while the detector contribution to band broadening was minimized by employing a small size UV-detector cell (6- or 90nL). A micro-LC instrument having small system volume (<1μL) provided extra-column band variance of only 0.01-0.02μL2. The three columns generated about 8500 theoretical plates for solutes with retention factor, k>1-3 (depending on the column), in acetonitrile/water mobile phase (65/35=vol/vol) at 0.05mL/min, with the instrument specified above. The column efficiency was lower by up to 30% than that observed with a 2.1mm I.D. commercial column. The small-size columns also provided 8000-8500 theoretical plates for well retained solutes with a commercial ultrahigh-pressure liquid chromatography (UHPLC) instrument when extra-column contributions were minimized. While a significant extra-column effect was observed for early eluting solutes (k<2-4, depending on column) with methanol/water (20/80=vol/vol) as weak-wash solvent, the use of methanol/water=50/50 as wash solvent affected the column efficiency for most analytes. The results suggest that the band compression effect by the weak-wash solvent associated with partial-loop injection may provide a practical means to reducing the extra-column effect for small-size columns, while the use of an instrument with minimum extra-column effect is highly desirable. © 2015 Elsevier B.V. Source

Chen Y.,411 Ca Inc. | Chen D.Z.,Verizon Communications Inc | Wu P.-T.,411 Ca Inc. | Mengesha T.,411 Ca Inc. | Gean M.,411 Ca Inc.
5th IEEE Photonics Society Optical Interconnects Conference, OI 2016 | Year: 2016

An epoxy-less, metallic, single-fiber ferrule, Ferrolder®, has been developed and fabricated by a breakthrough ultra-high precision stamping process. Optical and mechanical validation test results on SC/UPC pigtails terminated with Ferrolder and zirconia have been presented. © 2016 IEEE. Source

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