1 Ocak 2012 Dergi makalesi Açık Erişim

Sagdinc, S. Gunesdogdu; Kandemirli, F.; Oksoy, B. K.; Bayari, S. Haman

MARC21 XML

<?xml version='1.0' encoding='UTF-8'?>
<record xmlns="http://www.loc.gov/MARC21/slim">
  <leader>00000nam##2200000uu#4500</leader>
  <datafield tag="909" ind1="C" ind2="O">
    <subfield code="p">user-tubitak-destekli-proje-yayinlari</subfield>
    <subfield code="o">oai:zenodo.org:86497</subfield>
  </datafield>
  <datafield tag="520" ind1=" " ind2=" ">
    <subfield code="a">Zn(II) and Ni(II) complexes of 5-fluoroisatin-3-[-(N-cyclohexylthiosemicarbazone)] (H2FIC) have been prepared and characterized structurally by means of elemental analyses, FTIR, electronic, and H-1 NMR spectra. The theoretical wavenumbers, IR intensities, and molecular parameters have been calculated by the ab-initio Hartree-Fock (HF) method with the LanL2DZ basis set. The theoretical wavenumbers show a good agreement with experimental data. The bond lengths, bond angles, the highest occupied molecular orbital energy (E-HOMO), the lowest unoccupied molecular orbital energy (E-LUMO), the energy gap between E-HOMO and E-LUMO (Delta EHOMO-LUMO), dipole moment, and charges on the atoms of H2FIC as monomer form were studied by the density functional theory/Becke-3-Lee-Yang-Parr (DFT/B3LYP) and ab-initio HF methods using 6-31G(d, p) basis set. The trimeric possible structure of H2FIC was also investigated using HF method. The observed IR wavenumbers of the H2FIC were analyzed in the light of the computed vibrational spectra of its monomer and trimer forms.</subfield>
  </datafield>
  <datafield tag="980" ind1=" " ind2=" ">
    <subfield code="a">publication</subfield>
    <subfield code="b">article</subfield>
  </datafield>
  <datafield tag="540" ind1=" " ind2=" ">
    <subfield code="a">Creative Commons Attribution</subfield>
    <subfield code="u">http://www.opendefinition.org/licenses/cc-by</subfield>
  </datafield>
  <datafield tag="100" ind1=" " ind2=" ">
    <subfield code="a">Sagdinc, S. Gunesdogdu</subfield>
    <subfield code="u">Kocaeli Univ, Fac Sci, Dept Phys, Kocaeli, Turkey</subfield>
  </datafield>
  <datafield tag="856" ind1="4" ind2=" ">
    <subfield code="z">md5:2e73f2489c29ccf7aab5b5db3bec27dc</subfield>
    <subfield code="s">254</subfield>
    <subfield code="u">https://aperta.ulakbim.gov.trrecord/86497/files/bib-9e4a0bd4-cb0f-440a-bf00-5915adb1ffae.txt</subfield>
  </datafield>
  <controlfield tag="005">20210316065618.0</controlfield>
  <datafield tag="260" ind1=" " ind2=" ">
    <subfield code="c">2012-01-01</subfield>
  </datafield>
  <datafield tag="024" ind1=" " ind2=" ">
    <subfield code="a">10.1080/10426507.2012.681405</subfield>
    <subfield code="2">doi</subfield>
  </datafield>
  <datafield tag="542" ind1=" " ind2=" ">
    <subfield code="l">open</subfield>
  </datafield>
  <datafield tag="245" ind1=" " ind2=" ">
    <subfield code="a">EXPERIMENTAL AND QUANTUM CHEMICAL STUDIES OF 5-FLUOROISATIN-3-(N-CYCLOHEXYLTHIOSEMICARBAZONE) AND ITS METAL COMPLEXES</subfield>
  </datafield>
  <datafield tag="909" ind1="C" ind2="4">
    <subfield code="v">187</subfield>
    <subfield code="p">PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS</subfield>
    <subfield code="c">1243-1260</subfield>
    <subfield code="n">10</subfield>
  </datafield>
  <datafield tag="650" ind1="1" ind2="7">
    <subfield code="a">cc-by</subfield>
    <subfield code="2">opendefinition.org</subfield>
  </datafield>
  <datafield tag="700" ind1=" " ind2=" ">
    <subfield code="a">Kandemirli, F.</subfield>
    <subfield code="u">Nigde Univ, Dept Chem, Fac Sci, Nigde, Turkey</subfield>
  </datafield>
  <datafield tag="700" ind1=" " ind2=" ">
    <subfield code="a">Oksoy, B. K.</subfield>
    <subfield code="u">Univ Marmara, Dept Chem, Fac Sci, Istanbul, Turkey</subfield>
  </datafield>
  <datafield tag="700" ind1=" " ind2=" ">
    <subfield code="a">Bayari, S. Haman</subfield>
    <subfield code="u">Hacettepe Univ, Fac Educ, Dept Phys, TR-06100 Ankara, Turkey</subfield>
  </datafield>
  <controlfield tag="001">86497</controlfield>
  <datafield tag="980" ind1=" " ind2=" ">
    <subfield code="a">user-tubitak-destekli-proje-yayinlari</subfield>
  </datafield>
</record>