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Yayınlanmış 1 Ocak 2009 | Sürüm v1
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Theoretical and spectroscopic studies of 5-fluoro-isatin-3-(N-benzylthiosemicarbazone) and its zinc(II) complex

Oluşturanlar

  • 1. Kocaeli Univ, Fac Sci, Dept Phys, TR-41300 Kocaeli, Turkey
  • 2. Kocaeli Univ, Fac Sci, Dept Chem, Kocaeli, Turkey
  • 3. Hacettepe Univ, Fac Educ, Dept Phys, TR-06100 Ankara, Turkey

Açıklama

The molecular parameters (bond lengths, bond angles, the highest occupied molecular orbital energy (E-HOMO), lowest unoccupied molecular orbital energy (E-LUMO), the energy gap between E-HOMO and ELUMO (Delta EHOMO-LUMO). dipole moment, charges on the atoms of 5-fluoro-isatin-3-(N-benzylthiosemicarbazone)) (H2FLB) as monomer were studied by HF and B3LYP methods using several basis sets. The cyclic trimer form of H2FLB was also reproduced.

Dosyalar

bib-659e739b-85f7-4ea1-887c-81f6af1d59a6.txt

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