1 Ocak 2016 Dergi makalesi Açık Erişim

Balci, K.; Akkaya, Y.; Akyuz, S.; Collier, W. B.; Stricker, M. C.; Stover, D. D.; Ritzhaupt, G.; Koch, A.; Kleinpeter, E.

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{
  "@context": "https://schema.org/", 
  "@id": 60823, 
  "@type": "ScholarlyArticle", 
  "creator": [
    {
      "@type": "Person", 
      "affiliation": "Istanbul Univ, Fac Sci, Dept Phys, TR-34134 Istanbul, Turkey", 
      "name": "Balci, K."
    }, 
    {
      "@type": "Person", 
      "affiliation": "Istanbul Univ, Fac Sci, Dept Phys, TR-34134 Istanbul, Turkey", 
      "name": "Akkaya, Y."
    }, 
    {
      "@type": "Person", 
      "affiliation": "Istanbul Kultur Univ, Dept Phys, TR-34156 Istanbul, Turkey", 
      "name": "Akyuz, S."
    }, 
    {
      "@type": "Person", 
      "affiliation": "Oral Roberts Univ, Dept Biol & Chem, Tulsa, OK 74171 USA", 
      "name": "Collier, W. B."
    }, 
    {
      "@type": "Person", 
      "affiliation": "Kao Specialties Amer LLC, 243 Woodbine St, High Point, NC 27260 USA", 
      "name": "Stricker, M. C."
    }, 
    {
      "@type": "Person", 
      "affiliation": "Oral Roberts Univ, Dept Biol & Chem, Tulsa, OK 74171 USA", 
      "name": "Stover, D. D."
    }, 
    {
      "@type": "Person", 
      "affiliation": "Oral Roberts Univ, Dept Biol & Chem, Tulsa, OK 74171 USA", 
      "name": "Ritzhaupt, G."
    }, 
    {
      "@type": "Person", 
      "affiliation": "Univ Potsdam, Dept Chem, Karl Liebknecht Str 24-25, D-14476 Golm, Germany", 
      "name": "Koch, A."
    }, 
    {
      "@type": "Person", 
      "affiliation": "Univ Potsdam, Dept Chem, Karl Liebknecht Str 24-25, D-14476 Golm, Germany", 
      "name": "Kleinpeter, E."
    }
  ], 
  "datePublished": "2016-01-01", 
  "description": "In this study, the stable conformers of neutral anserine were searched by molecular dynamics simulations and energy minimization calculations using the MM2 force field. Thermochemical calculations at B3LYP/6-31G(d) level of theory followed these preliminary calculations. The results confirmed that neutral anserine has quite a flexible structure and many stable gauche and trans conformers at room temperature. Nevertheless, two are considerably more favourable in energy than the others and expected to dominate the gas-phase and matrix IR spectra of the molecule. The corresponding structural and vibrational spectral data for these two conformers of neutral anserine, whose relative stabilities were also examined by high-accuracy energy calculations carried out using G3MP2B3 method, and for the most stable conformer of anserine in zwitterion form were calculated at B3LYP/6-311++G(d,p) level of theory. The calculated harmonic force constants were refined using the Scaled Quantum Mechanical Force Field (SQM-FF) method and then used to produce the refined wavenumbers, potential energy distributions (PEDs) and IR and Raman intensities. These refined data together with the scaled harmonic wavenumbers obtained using another method, Dual Scale factors (DS), enabled us to correctly analyse the observed IR and Raman spectra of anserine and revealed the effects of conformation and zwitterionic tautomerism on its structural and vibrational spectral data. (C) 2016 Elsevier B.V. All rights reserved.", 
  "headline": "The effects of conformation and zwitterionic tautomerism on the structural and vibrational spectral data of anserine", 
  "identifier": 60823, 
  "image": "https://aperta.ulakbim.gov.tr/static/img/logo/aperta_logo_with_icon.svg", 
  "license": "http://www.opendefinition.org/licenses/cc-by", 
  "name": "The effects of conformation and zwitterionic tautomerism on the structural and vibrational spectral data of anserine", 
  "url": "https://aperta.ulakbim.gov.tr/record/60823"
}