Ab initio and Density Functional Studies on Blue-Shifting Hydrogen Bonds

Alfred Karpfen
University of Vienna (Universität Wien)
Institut für Theoretische Chemie, Theoretische Chemie

VSC project / type: 70186 / internal

VSC-1 / status: 2011-01-01 - 2015-03-28 / finished
VSC-2 / status: 2015-04-10 - 2020-04-12 / active
VSC-3 / status: 2018-12-12 - 2019-12-12 / active

Publications:

  • Jantimapornkij Patcharawee, Jundee Piebprom, Uttamapinant Nattakarn, Pianwanit Somsak, Karpfen Alfred
    A-H center dot center dot center dot pi hydrogen bonding to acetylene and benzene: The role of intramolecular coupling
    COMPUTATIONAL AND THEORETICAL CHEMISTRY 999, 231 (2012)

  • Lumpi Daniel, Stoeger Berthold, Hametner Christian, Kubel Frank, Reider Georg, Hagemann Hans, Karpfen Alfred, Froehlich Johannes
    Modified ene-yne compounds: a novel functional material with nonlinear optical properties
    CRYSTENGCOMM 13, 7194 (2011)

  • Saparpakorn Patchreenart, Wolschann Peter, Karpfen Alfred, Pungpo Pornpan, Hannongbua Supa
    Systematic investigation on the binding of GW420867X as HIV-1 reverse transcriptase inhibitor
    MONATSHEFTE FUR CHEMIE 142, 961 (2011)

  • Karpfen Alfred
    Blue-shifted A-H stretching frequencies in complexes with methanol: the decisive role of intramolecular coupling
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS 13, 14194 (2011)

  • Pluempanupat Wanchai, Abraham Michael, Brecker Lothar, Wolschann Peter, Karpfen Alfred, Arion Vladimir B., Widhalm Michael
    Synthesis and Conformation of Chiral Biheteroaryls
    JOURNAL OF ORGANIC CHEMISTRY 76, 3222 (2011)

  • Koll A., Janski J., Karpfen A., Wolschann P.
    Bifunctional influence of 3-chloro substitution on structural and energetic characteristics of N-methyl-salicylidene imines
    JOURNAL OF MOLECULAR STRUCTURE 976, 19 (2010)

  • Karpfen Alfred, Kryachko Eugene S.
    The dimers of glyoxal and acrolein with H2O and HF: Negative intramolecular coupling and blue-shifted C-H stretch
    CHEMICAL PHYSICS LETTERS 489, 39 (2010)



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