EXPERIMENTAL AND QUANTUM CHEMICAL STUDIES OF 5-FLUOROISATIN-3-(N-CYCLOHEXYLTHIOSEMICARBAZONE) AND ITS METAL COMPLEXES

Küçük Resim Yok

Tarih

2012

Dergi Başlığı

Dergi ISSN

Cilt Başlığı

Yayıncı

TAYLOR & FRANCIS LTD

Erişim Hakkı

info:eu-repo/semantics/closedAccess

Özet

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. Supplemental materials are available for this article. Go to the publisher's online edition of Phosphorus, Sulfur, and Silicon and the Related Elements to view the free supplemental file.

Açıklama

Anahtar Kelimeler

5-fluoroisatin-3-thiosemicarbazone, zinc(II), nickel(II), DFT, HF calculations, FTIR spectra

Kaynak

PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS

WoS Q Değeri

Q4

Scopus Q Değeri

Q4

Cilt

187

Sayı

10

Künye