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  • 1. Davidovich, P. B.
    et al.
    Fischer, A. I.
    Korchagin, D. V.
    Panchuk, V. V.
    Shchukarev, Andrey V.
    Umeå University, Faculty of Science and Technology, Department of Chemistry.
    Garabadzhiu, A. V.
    Belyaev, A. N.
    Synthesis, structure, biochemical, and docking studies of a new dinitrosyl iron complex [Fe-2(mu-SC4H3SCH2)(2)(NO)(4)]2015In: Journal of Molecular Structure, ISSN 0022-2860, E-ISSN 1872-8014, Vol. 1092, p. 137-142Article in journal (Refereed)
    Abstract [en]

    A new dinitrosyl iron complex of binuclear structure [Fe-2(mu-S-2-methylthiophene)(2)(NO)(4)] was first synthesized and structurally characterized by XRD and theoretical methods. Using caspase-3 as an example it was shown that [Fe-2(mu-S-2-methylthiophene)(2)(NO)(4)] and its analog [Fe-2(mu-S-2-methylfurane)(2)(NO)(4)] can inhibit the action of active site cysteine proteins; the difference in inhibitory activity was explained by molecular docking studies. Biochemical and in silico studies give grounds that the biological activity of dinitrosyl iron complexes is a mu-SR bridging ligand structure function. Thus the rational design strategy of [Fe-2(mu-SR)(2)(NO)(4)] complexes can be applied to make NO prodrugs with high affinity to therapeutically significant targets involved in cancer and inflammation.

  • 2.
    Gräsvik, John
    et al.
    Umeå University, Faculty of Science and Technology, Department of Chemistry.
    Eliasson, Bertil
    Umeå University, Faculty of Science and Technology, Department of Chemistry.
    Mikkola, Jyri-Pekka
    Umeå University, Faculty of Science and Technology, Department of Chemistry.
    Halogen-free ionic liquids and their utilization as cellulose solvents2012In: Journal of Molecular Structure, ISSN 0022-2860, E-ISSN 1872-8014, Vol. 1028, p. 156-163Article in journal (Refereed)
    Abstract [en]

    This work demonstrates a novel synthesis route to halogen-free ionic liquids. A one-pot synthetic reaction route avoiding the use of toxic and high-energetic alkyl halides was developed to reduce the environmental impact of the synthesis process of ionic liquids. However, the elimination of halogens and alkyl halides in the preparation of ionic liquids is not just an environmental issue: the aforementioned species are also among the most common and persistent contaminants in today’s Ionic Liquids (ILs). Thus, this paper introduces a range of quaternized nitrogen based ionic liquids, including both aromatic and non-aromatic components, all prepared without alkyl halides in any step of the process. Moreover, bio-renewable precursors such as (bio-)alcohols and carboxylic acids were employed as anion sources and alkylation media, thus avoiding halogen contamination or halogen-containing anions. The IL’s prepared were designed to dissolve cellulose, some of which was included in a cellulose dissolution study using a sulphite cellulose from the company Domsjö.

  • 3. Irfan, Muhammad
    et al.
    Iqbal, Javed
    Eliasson, Bertil
    Umeå University, Faculty of Science and Technology, Department of Chemistry.
    Ayub, Khurshid
    Rana, Usman Ali
    Khan, Salah Ud-Din
    Benchmark study of UV/Visible spectra of coumarin derivatives by computational approach2017In: Journal of Molecular Structure, ISSN 0022-2860, E-ISSN 1872-8014, Vol. 1130, p. 603-616Article in journal (Refereed)
    Abstract [en]

    A benchmark study of UV/Visible spectra of Simple coumarins and Furanocoumarins derivatives was conducted by employing the Density Functional Theory (DFT) and Time Dependent Density Functional Theory (TD-DFT) approaches. In this study the geometries of ground and excited states, excitation energy and absorption spectra were estimated by using the DFT functional CAM-B3LYP, WB97XD, HSEH1PBE, MPW1PW91 and TD-B3LYP with 6-31 + G (d,p) basis set. CAM-B3LYP functional was found to have close agreement with the experimental values of Furranocoumarin class of coumarins while MPW1PW91 gave close results for simple coumarins. This study provided an insight about the electronic characteristics of the selected compounds and provided an effective tool for developing and designing the better UV absorber compounds.

  • 4. Sahar,
    et al.
    Bari, Alina
    Irfan, Muhammad
    Zara, Zeenat
    Eliasson, Bertil
    Umeå University, Faculty of Science and Technology, Department of Chemistry.
    Ayub, Khurshid
    Iqbal, Javed
    Benchmark study of bond dissociation energy of Si-X (X=F, Cl, Br, N, O, H and C) bond using density functional theory (DFT)2017In: Journal of Molecular Structure, ISSN 0022-2860, E-ISSN 1872-8014, Vol. 1143, p. 8-19Article in journal (Refereed)
    Abstract [en]

    A benchmark study of Bond Dissociation Energies (BDEs) of various chemical bonds is carried out by Density Functional theory (DFT) method. The aim of the present research study was to find out the best suited functional and basis set to calculate BDEs of selected bonds of silicon with halogens (F, Cl, Br), N, H, C and O. Six different functionals (CAM/B3LYP, B3LYP, B3PW91, PBEPBE, TPSSTPSS) were applied on 36 molecules of different nature. Furthermore, six different basis sets 3-21G, aug-cc-pVTZ, 6-31G, aug-cc-pVDZ, DGDZVP and DGDZVP2 were also applied on these molecules with the best suited functional CAM/B3LYP. After rigorous effort it can be safely said that the best basis set for calculating BDEs for Si H, Si-C, Si-N bonds using CAM-B3LYP functional is 3-21G and for Si-halogens,aug-cc-pVTZ was found to be best basis set.

  • 5. Velaga, Sitaram P.
    et al.
    Basavoju, Srinivas
    Bostrom, Dan
    Norfloxacin saccharinate-saccharin dihydrate cocrystal - A new pharmaceutical cocrystal with an organic counter ion2008In: Journal of Molecular Structure, ISSN 0022-2860, E-ISSN 1872-8014, Vol. 889, no 1-3, p. 150-153Article in journal (Refereed)
    Abstract [en]

    A novel pharmaceutical cocrystal was obtained with an organic counter ion. Norfloxacin saccharinate dihydrate and its cocrystal, norfloxacin saccharinate-saccharin dihydrate, were crystallized. (C) 2008 Elsevier B.V. All rights reserved.

  • 6. Zara, Zeenat
    et al.
    Iqbal, Javed
    Ayub, Khurshid
    Irfan, Muhammad
    Mahmood, Athar
    Khera, Rasheed Ahmad
    Eliasson, Bertil
    Umeå University, Faculty of Science and Technology, Department of Chemistry.
    A comparative study of DFT calculated and experimental UV/Visible spectra for thirty carboline and carbazole based compounds2017In: Journal of Molecular Structure, ISSN 0022-2860, E-ISSN 1872-8014, Vol. 1149, p. 282-298Article in journal (Refereed)
    Abstract [en]

    A comparative study of UV/Visible spectra of carboline and carbazole derivatives was conducted by employing the Density Functional Theory (DFT) approach. In this study, the geometries of ground and excited states, excitation energy and absorption spectra were estimated by using seven different DFT functional; CAM-B3LYP, B3LYP, MPW1PW91, PBE, B3PW91, WB97XD and HSE06 with 6-31G basis set. Moreover, five different basis sets 3-21G, 6-31G, DGDZVP, DGTZVP and SDD were also investigated with the CAM-B3LYP and WB97XD functional to take out the best combination of functional and basis set. CAM-B3LYP/6-31G and WB97XD/DGDZVP combination were found to have closest agreement with the experimental values of 13-carboline derivatives and carbazole derivatives, respectively. This study provided an insight about the electronic characteristics of the selected compounds and provided an effective tool for developing and designing the better UV absorber compounds.

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