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  • 1. Ali, Hassan
    et al.
    Edwards, Hoewll G.M.
    Chemical and Forensic Sciences, School of Life Sciences, University of Bradford.
    Kendrick, J.
    Institute of Pharmaceutical Innovation, University of Bradford.
    Scowen, Ian J.
    Chemical and Forensic Sciences, School of Life Sciences, University of Bradford.
    Vibrational spectroscopic study of terbutaline hemisulphate2009Inngår i: Spectrochimica Acta Part A - Molecular and Biomolecular Spectroscopy, ISSN 1386-1425, E-ISSN 1873-3557, Vol. 72, nr 4, s. 715-719Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    The Raman spectrum of terbutaline hemisulphate is reported for the first time, and molecular assignments are proposed on the basis of ab initio BLYP DFT calculations with a 6-31G* basis set and vibrational frequencies predicted within the quasi-harmonic approximation; these predictions compare favourably with the observed vibrational spectra. Comparison with previously published infrared data explains several spectral features. The results from this study provide data that can be used for the preparative process monitoring of terbutaline hemisulphate, an important β2 agonist drug in various dosage forms and its interaction with excipients and other components

  • 2. Ali, Hassan
    et al.
    Edwards, Howell G.M.
    Chemical and Forensic Sciences, School of Life Sciences, University of Bradford.
    Kendrick, J.
    Institute of Pharmaceutical Innovation, University of Bradford.
    Scowen, Ian J.
    Chemical and Forensic Sciences, School of Life Sciences, University of Bradford.
    Vibrational spectroscopic study of fluticasone propionate2009Inngår i: Spectrochimica Acta Part A - Molecular and Biomolecular Spectroscopy, ISSN 1386-1425, E-ISSN 1873-3557, Vol. 72, nr 2, s. 244-247Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    Fluticasone propionate is a synthetic glucocorticoid with potent anti-inflammatory activity that has been used effectively in the treatment of chronic asthma. The present work reports a vibrational spectroscopic study of fluticasone propionate and gives proposed molecular assignments on the basis of ab initio calculations using BLYP density functional theory with a 6-31G* basis set and vibrational frequencies predicted within the quasi-harmonic approximation. Several spectral features and band intensities are explained. This study generated a library of information that can be employed to aid the process monitoring of fluticasone propionate.

  • 3. Ali, Hassan
    et al.
    Edwards, Howell G.M.
    Chemical and Forensic Sciences, School of Life Sciences, University of Bradford.
    Scowen, Ian J.
    Chemical and Forensic Sciences, School of Life Sciences, University of Bradford.
    Noninvasive in situ identification and band assignments of some pharmaceutical excipients inside USP vials with FT-near-infrared spectroscopy2009Inngår i: Spectrochimica Acta Part A - Molecular and Biomolecular Spectroscopy, ISSN 1386-1425, E-ISSN 1873-3557, Vol. 72, nr 4, s. 890-896Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    For the manufacture of dosage forms all ingredients must be reliably identified. In this paper, the suitability of FT-NIR spectroscopy to identify potassium sorbate, sodium starch glycollate, calcium ascorbate, calcium carbonate, candelilla wax, maltosextrin, monohydrated and anhydrous lactose inside USP vials was investigated. Differentiation between the anhydrous and monohydrated forms of lactose was found to be possible by studying the regions of the near-infrared spectrum corresponding to the combination and first overtone stretching frequencies of water. The results show unequivocally the potential of FT-NIR spectroscopy for rapid, in situ and non-destructive identification of pharmaceutical excipients

  • 4. Hellström, Pär
    et al.
    Öberg, Sven
    Luleå tekniska universitet, Institutionen för teknikvetenskap och matematik, Matematiska vetenskaper.
    Fredriksson, Andreas
    Holmgren, Allan
    Luleå tekniska universitet, Institutionen för samhällsbyggnad och naturresurser, Industriell miljö- och processteknik.
    A theoretical and experimental study of vibrational properties of alkyl xanthates2006Inngår i: Spectrochimica Acta Part A - Molecular and Biomolecular Spectroscopy, ISSN 1386-1425, E-ISSN 1873-3557, Vol. 65, nr 3-4, s. 887-895Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    Geometrical structure and vibrational modes of potassium and sodium ethyl/heptyl xanthates were studied, using both theoretical and experimental methods. Both Hartree-Fock and density functional theory were used. The experimental method used was infrared absorption spectroscopy (FTIR). Our work showed that vibrational frequencies calculated with density functional theory, using the local density approximation, are in very good agreement with experiments. The results were not improved by using the more sophisticated and computationally demanding B3LYP functional.

  • 5.
    Holmgren, Allan
    et al.
    Luleå tekniska universitet, Institutionen för samhällsbyggnad och naturresurser, Industriell miljö- och processteknik.
    Wu, Liuming
    Luleå University of Technology.
    Forsling, Willis
    Fourier transform infrared and Raman study of Alizarin Red S adsorbed at the fluorite-water interface1999Inngår i: Spectrochimica Acta Part A - Molecular and Biomolecular Spectroscopy, ISSN 1386-1425, E-ISSN 1873-3557, Vol. 55, nr 9, s. 1721-1730Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    The adsorption of 1,2-dihydroxyanthraqinone-3-sulphonate (ARS) onto the surface of fluorite mineral was studied using diffuse reflectance infrared Fourier transform (DRIFT) spectroscopy and Fourier transform (FT) Raman spectroscopy. The FT-Raman method proved to be more appropriate for this study when ARS was adsorbed from alkaline solution. At pH 6 both DRIFT and Raman spectra indicate non-precipitated ARS on the fluorite surface. At higher pH Raman spectra indicate ARS to be attached to the fluorite surface through the quinoid group at the 9-position and the α-phenolic oxygen.

  • 6.
    Rodina, Tatyana A.
    et al.
    Amur State University, Blagoveshchensk, Russian Federation, Amur Institute of Integrated Research, Far East Division, Russian Academy of Sciences, Institute of Geology and Nature Management, Far East Branch, Russian Academy of Sciences, Blagoveshchensk.
    Korneeva, Eugenia V.
    Far Eastern Branch of the Russian Academy of Sciences, 675000, Blagoveschensk, Amur Region, Amur Institute of Integrated Research, Far East Division, Russian Academy of Sciences, Institute of Geology and Nature Management, Far East Branch, Russian Academy of Sciences, Blagoveshchensk.
    Antzutkin, Oleg
    Luleå tekniska universitet, Institutionen för samhällsbyggnad och naturresurser, Kemiteknik.
    Ivanov, Alexander V.
    Institute of Geology and Nature Management, Far East Branch, Russian Academy of Sciences, Blagoveshchensk.
    Supramolecular self-organisation and conformational isomerism of a binuclear O,O’-dipropyl dithiophosphate gold(I) complex, [Au2{S2P(OC3H7)2}2]: Synthesis, 13C and 31P CP/MAS NMR spectroscopy, single-crystal X-ray diffraction study and thermal behaviour2015Inngår i: Spectrochimica Acta Part A - Molecular and Biomolecular Spectroscopy, ISSN 1386-1425, E-ISSN 1873-3557, Vol. 149, s. 881-888Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    Crystalline one-dimensional polymeric catena-poly[bis(μ2-O,O’-dipropyldithiophosphato-S,S’)digold(I)] (Au–Au) (1) was prepared and studied using 13C and 31P CP/MAS NMR spectroscopy and single-crystal X-ray diffraction. To elucidate the structural function of Dtph ligands in crystalline gold(I) O,O’-dipropyl dithiophosphate, the chemical shift anisotropy parameters (δaniso and η) were calculated from spinning sideband manifolds in 31P MAS NMR spectra. A novel structure of the gold(I) compound comprises two isomeric, non-centrosymmetric binuclear molecules of [Au2{S2P(OC3H7)2}2] (isomers ‘A’ and ‘B’), whose four Dtph groups display structural inequivalence. In each isomeric binuclear molecule of 1, a pair of μ2-bridging dipropyl Dtph ligands almost symmetrically links two neighbouring gold atoms, forming an extensive eight-membered metallocycle [Au2S4P2], while the intramolecular aurophilic Au···Au bond additionally stabilises this central cyclic moiety. At the supramolecular level of complex 1, intermolecular aurophilic Au⋅⋅⋅Au bonds yield almost linear infinite polymeric chains (⋅⋅⋅‘A’⋅⋅⋅‘B’⋅⋅⋅‘A’⋅⋅⋅‘B’⋅⋅⋅)n. The thermal behaviour of this compound was studied by the simultaneous thermal analysis (STA) technique (a combination of TG and DSC) under an argon atmosphere

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