1 Ocak 2016 Dergi makalesi Açık Erişim

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

Dublin Core

<?xml version='1.0' encoding='utf-8'?>
<oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
  <dc:creator>Kumru, Mustafa</dc:creator>
  <dc:creator>Altun, Ahmet</dc:creator>
  <dc:creator>Kocademir, Mustafa</dc:creator>
  <dc:creator>Kucuk, Vesile</dc:creator>
  <dc:creator>Bardakci, Tayyibe</dc:creator>
  <dc:creator>Sasmaz, Ibrahim</dc:creator>
  <dc:date>2016-01-01</dc:date>
  <dc: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.</dc:description>
  <dc:identifier>https://aperta.ulakbim.gov.trrecord/56721</dc:identifier>
  <dc:identifier>oai:zenodo.org:56721</dc:identifier>
  <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
  <dc:rights>http://www.opendefinition.org/licenses/cc-by</dc:rights>
  <dc:source>JOURNAL OF MOLECULAR STRUCTURE 1125 302-309</dc:source>
  <dc:title>Combined experimental and quantum chemical studies on spectroscopic (FT-IR, FT-Raman, UV-Vis, and NMR) and structural characteristics of quinoline-5-carboxaldehyde</dc:title>
  <dc:type>info:eu-repo/semantics/article</dc:type>
  <dc:type>publication-article</dc:type>
</oai_dc:dc>