1 Ocak 2016 Dergi makalesi Açık Erişim

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

Citation Style Language JSON

{
  "DOI": "10.1016/j.molstruc.2016.06.066", 
  "abstract": "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.", 
  "author": [
    {
      "family": "Kumru", 
      "given": " Mustafa"
    }, 
    {
      "family": "Altun", 
      "given": " Ahmet"
    }, 
    {
      "family": "Kocademir", 
      "given": " Mustafa"
    }, 
    {
      "family": "Kucuk", 
      "given": " Vesile"
    }, 
    {
      "family": "Bardakci", 
      "given": " Tayyibe"
    }, 
    {
      "family": "Sasmaz", 
      "given": " Ibrahim"
    }
  ], 
  "container_title": "JOURNAL OF MOLECULAR STRUCTURE", 
  "id": "56721", 
  "issued": {
    "date-parts": [
      [
        2016, 
        1, 
        1
      ]
    ]
  }, 
  "page": "302-309", 
  "title": "Combined experimental and quantum chemical studies on spectroscopic (FT-IR, FT-Raman, UV-Vis, and NMR) and structural characteristics of quinoline-5-carboxaldehyde", 
  "type": "article-journal", 
  "volume": "1125"
}