Theoretical and spectroscopic studies of 5-fluoro-isatin-3-(N-benzylthiosemicarbazone) and its zinc(II) complex

Seda Sagdinc; Baybars Köksoy; Fatma Kandemirli; Sevgi Haman Bayari

doi:10.1016/j.molstruc.2008.06.033

Theoretical and spectroscopic studies of 5-fluoro-isatin-3-(N-benzylthiosemicarbazone) and its zinc(II) complex

Seda Sagdinc
, Baybars Köksoy
, Fatma Kandemirli
, Sevgi Haman Bayari

Department of Physics Engineering

Kocaeli University

Research output: Contribution to journal › Article › peer-review

160 Citations (Scopus)

Abstract

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 E_LUMO (ΔE_HOMO-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. The new zinc(II) complex with H₂FLB has been synthesized and characterized using elemental analysis, Fourier transform infrared spectroscopy (FT-IR), UV and ¹H NMR spectra. Theoretical calculations have also been performed by HF method using 6-31G(d,p) and LanL2DZ basis sets. The assignments of bands observed in FT-IR spectrum for H₂FLB and its Zn(II) complex have been made using ab initio and DFT methods. Some significant differences in vibrational structures between ligand and Zn(HFLB)₂ have been observed and discussed.

Original language	English
Pages (from-to)	63-70
Number of pages	8
Journal	Journal of Molecular Structure
Volume	917
Issue number	2-3
DOIs	https://doi.org/10.1016/j.molstruc.2008.06.033
Publication status	Published - 15 Jan 2009

Keywords

5-Fluoro-isatin-3-thiosemicarbazone
DFT calculations
FT-IR spectra
HF calculations
Zinc complex

Access to Document

10.1016/j.molstruc.2008.06.033

Cite this

@article{c4ba4d89b1c44109a48aa7d9d70e50ba,

title = "Theoretical and spectroscopic studies of 5-fluoro-isatin-3-(N-benzylthiosemicarbazone) and its zinc(II) complex",

abstract = "The molecular parameters (bond lengths, bond angles, the highest occupied molecular orbital energy (EHOMO), lowest unoccupied molecular orbital energy (ELUMO), the energy gap between EHOMO and ELUMO (ΔEHOMO-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. The new zinc(II) complex with H2FLB has been synthesized and characterized using elemental analysis, Fourier transform infrared spectroscopy (FT-IR), UV and 1H NMR spectra. Theoretical calculations have also been performed by HF method using 6-31G(d,p) and LanL2DZ basis sets. The assignments of bands observed in FT-IR spectrum for H2FLB and its Zn(II) complex have been made using ab initio and DFT methods. Some significant differences in vibrational structures between ligand and Zn(HFLB)2 have been observed and discussed.",

keywords = "5-Fluoro-isatin-3-thiosemicarbazone, DFT calculations, FT-IR spectra, HF calculations, Zinc complex",

author = "Seda Sagdinc and Baybars K{\"o}ksoy and Fatma Kandemirli and Bayari, \{Sevgi Haman\}",

year = "2009",

month = jan,

day = "15",

doi = "10.1016/j.molstruc.2008.06.033",

language = "English",

volume = "917",

pages = "63--70",

journal = "Journal of Molecular Structure",

issn = "0022-2860",

publisher = "Elsevier B.V.",

number = "2-3",

}

TY - JOUR

T1 - Theoretical and spectroscopic studies of 5-fluoro-isatin-3-(N-benzylthiosemicarbazone) and its zinc(II) complex

AU - Sagdinc, Seda

AU - Köksoy, Baybars

AU - Kandemirli, Fatma

AU - Bayari, Sevgi Haman

PY - 2009/1/15

Y1 - 2009/1/15

N2 - The molecular parameters (bond lengths, bond angles, the highest occupied molecular orbital energy (EHOMO), lowest unoccupied molecular orbital energy (ELUMO), the energy gap between EHOMO and ELUMO (ΔEHOMO-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. The new zinc(II) complex with H2FLB has been synthesized and characterized using elemental analysis, Fourier transform infrared spectroscopy (FT-IR), UV and 1H NMR spectra. Theoretical calculations have also been performed by HF method using 6-31G(d,p) and LanL2DZ basis sets. The assignments of bands observed in FT-IR spectrum for H2FLB and its Zn(II) complex have been made using ab initio and DFT methods. Some significant differences in vibrational structures between ligand and Zn(HFLB)2 have been observed and discussed.

AB - The molecular parameters (bond lengths, bond angles, the highest occupied molecular orbital energy (EHOMO), lowest unoccupied molecular orbital energy (ELUMO), the energy gap between EHOMO and ELUMO (ΔEHOMO-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. The new zinc(II) complex with H2FLB has been synthesized and characterized using elemental analysis, Fourier transform infrared spectroscopy (FT-IR), UV and 1H NMR spectra. Theoretical calculations have also been performed by HF method using 6-31G(d,p) and LanL2DZ basis sets. The assignments of bands observed in FT-IR spectrum for H2FLB and its Zn(II) complex have been made using ab initio and DFT methods. Some significant differences in vibrational structures between ligand and Zn(HFLB)2 have been observed and discussed.

KW - 5-Fluoro-isatin-3-thiosemicarbazone

KW - DFT calculations

KW - FT-IR spectra

KW - HF calculations

KW - Zinc complex

UR - https://www.scopus.com/pages/publications/58149191461

U2 - 10.1016/j.molstruc.2008.06.033

DO - 10.1016/j.molstruc.2008.06.033

M3 - Article

AN - SCOPUS:58149191461

SN - 0022-2860

VL - 917

SP - 63

EP - 70

JO - Journal of Molecular Structure

JF - Journal of Molecular Structure

IS - 2-3

ER -

Theoretical and spectroscopic studies of 5-fluoro-isatin-3-(N-benzylthiosemicarbazone) and its zinc(II) complex

Abstract

Keywords

Access to Document

Other files and links

Fingerprint

Cite this