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91.
《化学:亚洲杂志》2017,12(3):324-331
This work illustrates several theoretical fundamentals for the application of THz vibrational spectroscopy to molecular characterization in the solid state using two different types of saccharide systems as examples. Four subjects have been specifically addressed: (1) the qualitative differences in the molecular vibrational signatures monitored by THz and mid‐IR vibrational spectroscopy; (2) the selection rules for THz vibrational spectroscopy as applied to crystalline and amorphous systems; (3) a normal mode simulation, using α‐l ‐xylose as an example; and (4) a rigorous mode analysis to quantify the percentage contributions of the intermolecular and intramolecular vibrations to the normal mode of interest. 相似文献
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Yuanzhong Yang Reinhard I. Boysen Chadin Kulsing Maria T. Matyska Joseph J. Pesek Milton T. W. Hearn 《Journal of separation science》2013,36(18):3019-3025
The retention behavior of a set of polar peptides separated on a silica hydride stationary phase was examined with a capillary HPLC system coupled to ESI‐MS detection. The mobile phases consisted of formic acid or acetic acid/acetonitrile/water mixtures with the acetonitrile content ranging from 5 to 80% v/v. The effects on peptide retention of these two acidic buffer additives and their concentrations in the mobile phase were systematically investigated. Strong retention of the peptides on the silica hydride phase was observed with relatively high‐organic low‐aqueous mobile phases (i.e. under aqueous normal‐phase conditions). However, when low concentrations of acetic acid were employed as the buffer additive, strong retention of the peptides was also observed even when high aqueous content mobile phases were employed. This unique feature of the stationary phase therefore provides an opportunity for chromatographic analysis of polar peptides with water‐rich eluents, a feature usually not feasible with traditional RP sorbents, and thus under conditions more compatible with analytical green chemistry criteria. In addition, both isocratic and gradient elution procedures can be employed to optimize peptide separations with excellent reproducibility and resolution under these high aqueous mobile phase conditions with this silica hydride stationary phase. 相似文献
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Yuanzhong Yang Maria T. Matyska Reinhard I. Boysen Joseph J. Pesek Milton T. W. Hearn 《Journal of separation science》2013,36(7):1209-1216
In this study, the retention behavior of selected hydrophobic and polar bases on a minimally modified silica hydride phase was investigated. From these results and the associated retention plots, significant differences in the chromatographic dependencies of these two classes of basic compounds were evident. The polar bases exhibited strong retention with mobile phases of high organic solvent content, but displayed weak retention with mobile phases of high water content. In contrast, the hydrophobic bases showed “U‐shape” retention dependencies, indicative of the interplay of both RP and normal‐phase retention characteristics. These studies have demonstrated that hydrophobic and polar bases can be simultaneously separated on the same column either under typical RP‐like or aqueous normal‐phase‐like conditions, respectively, with distinctive selectivity. Finally, the effects of temperature on the RP and aqueous normal phase modality of separations with these analytes were investigated, where discrete changes in retention behavior were also observed. 相似文献
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Rosie Le Joshua E. Young Joseph J. Pesek Maria T. Matyska 《Journal of separation science》2013,36(16):2578-2583
Five ingredients (caffeine, l ‐arginine, creatine, β‐alanine, and 1,3‐dimethylamylamine) from a workout supplement were separated by HPLC with UV detection and LC–MS using an analytical column based on silica hydride operating in aqueous normal phase mode. While RP methods were observed to be inadequate for the analysis due to low retention, aqueous normal phase chromatography was able to readily retain and resolve the analytes. After method development on the HPLC–UV system, the conditions were successfully transferred to an LC–MS system for analysis. Based on calibration curve data, estimates of 63.5, 380.3, and 13.1 mg/serving (5.50 g) were obtained for creatine, l ‐arginine, and 1,3‐dimethylamylamine, respectively. Standard addition data results were compared to those of the calibration curve study, and the two values differed by less than 1% in the case of creatine. The conditions are suitable for further development as a reliable means of quantitating the analytes in workout supplement formulations. 相似文献
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Marcus V. P. dos Santos Eduardo C. Aguiar João Bosco P. da Silva Ricardo L. Longo 《Journal of computational chemistry》2013,34(8):611-621
A new approach Procedure for Investigating Categories of Vibrations (PICVib) for estimating vibrational frequencies of selected modes using only the structure and energy calculations at a more demanding computational level is presented and explored. The PICVib has an excellent performance at only a small fraction of the computational demand required for a complete analytical calculation. The errors are smaller than ca. 0.5% when DFT functionals are combined with high level ab initio methods. The approach is general because it can use any quantum chemical program and electronic structure method. It is very robust because it was validated for a wide range of frequency values (ca. 20–4800 cm–1) and systems: XH3 (D3h) with X = B, Al, Ga, N, P, As, O, S, and Se, YH4 (D4h) with Y = C, Si, and Ge, conformers of RDX, SN2 and E2 reactions, [W(dppe)2(NNC5H10)] complex, carbon nanotubes, and hydrogen‐bonded complexes including guanine‐cytosine pair. © 2012 Wiley Periodicals, Inc. 相似文献
100.
Taisir T. Khidr 《Journal of Dispersion Science and Technology》2013,34(2):184-192
Nine additives were prepared by esterification of dibasic acid (succinic, adipic, sebacic acid) and polyethylene glycol (Mol.wt.=600, 1000, 4000). These additives were characterized by infrared spectral analysis, average molecular weight and polydispersity index. Their influence on the depression of pour point for two type of paraffin gas oils (G1 and G2) were investigated, blends of paraffin gas oils G1 and G2 by different ratio, when their untreated and treated by additives were evaluated as pour point depressant in comparison with the original paraffin gas oils G1 and G2. The effect of additive type and gas oil composition on wax crystal modification were studied using the photo micrographic analysis. Diethoxylate (eo=182) sebacate with blend gas oil No. 3 has achieved the best performance as pour point depressant. The photo micrographic analysis showed that, the wax morphology was greatly modified to fine dispersed crystals of compact size. A correlation between the pour point depression and the extent of wax modification was detected. 相似文献