1 Ocak 2016 Dergi makalesi Açık Erişim

Kumru, Mustafa; Altun, Ahmet; Kocademir, Mustafa; Kucuk, Vesile; Bardakci, Tayyibe; Sasmaz, Ibrahim

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        "affiliation": "Fatih Univ, Fac Arts & Sci, Dept Phys, Istanbul, Turkey", 
        "name": "Kumru, Mustafa"
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        "affiliation": "Fatih Univ, Fac Arts & Sci, Dept Phys, Istanbul, Turkey", 
        "name": "Altun, Ahmet"
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        "affiliation": "Fatih Univ, Fac Arts & Sci, Dept Phys, Istanbul, Turkey", 
        "name": "Kocademir, Mustafa"
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      {
        "affiliation": "Fatih Univ, Fac Arts & Sci, Dept Phys, Istanbul, Turkey", 
        "name": "Kucuk, Vesile"
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      {
        "affiliation": "Fatih Univ, Fac Arts & Sci, Dept Phys, Istanbul, Turkey", 
        "name": "Bardakci, Tayyibe"
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        "affiliation": "Fatih Univ, Fac Arts & Sci, Dept Phys, Istanbul, Turkey", 
        "name": "Sasmaz, Ibrahim"
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    "description": "Comparative experimental and theoretical studies have been performed on the structure and spectral (FT-IR, FT-Raman, UV-Vis and NMR) features of quinoline-5-carboxaldehyde. Quantum chemical calculations have been carried out at Hartree-Fock and density functional B3LYP levels with the triple-zeta 6-311++G** basis set. Two stable conformers of quinoline-5-carboxaldehyde arising from the orientation of the carboxaldehyde moiety have been located at the room temperature. The energetic separation of these conformers is as small as 2.5 kcal/mol with a low transition barrier (around 9 kcal/mol). Therefore, these conformers are expected to coexist at the room temperature. Several molecular characteristics of quinoline-5-carboxaldehyde obtained through B3LYP and time-dependent B3LYP calculations, such as conformational stability, key geometry parameters, vibrational frequencies, IR and Raman intensities, UV-Vis vertical excitation energies and the corresponding oscillator strengths have been analyzed. The H-1 and C-13 NMR chemical shifts of quinoline-5-carboxaldehyde were also investigated. (C) 2016 Elsevier B.V. All rights reserved.", 
    "doi": "10.1016/j.molstruc.2016.06.066", 
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    "journal": {
      "pages": "302-309", 
      "title": "JOURNAL OF MOLECULAR STRUCTURE", 
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    "title": "Combined experimental and quantum chemical studies on spectroscopic (FT-IR, FT-Raman, UV-Vis, and NMR) and structural characteristics of quinoline-5-carboxaldehyde"
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