Gürkan Keşan

Publications (2)4.2 Total impact

• Article: DFT, FT-IR and Raman investigations of 1-pyrrolidino-1-cyclopentene.

  Gürkan Keşan, Mehmet Fatih Kaya, Metin Bilge, Ozgür Alver, Cemal Parlak
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  ABSTRACT: FT-IR and Raman spectra of 1-pyrrolidino-1-cyclopentene (1py1cp) were experimentally reported in the region of 4000-10cm(-1) and 4000-100cm(-1), respectively. The optimized geometric parameters, normal mode frequencies and corresponding vibrational assignments of 1py1cp (C(9)H(15)N) were theoretically examined by means of the B3LYP hybrid density functional theory (DFT) method together with the 6-31++G(d,p) basis set. Furthermore, reliable vibrational assignments were made on the basis of the potential energy distribution (PED) and the thermodynamics functions, the highest occupied and the lowest unoccupied molecular orbitals (HOMO and LUMO) of 1py1cp were predicted. Calculations were carried out employed for three different conformations of 1py1cp in gas phase. Comparison between the experimental and theoretical results indicates that density functional B3LYP method is able to provide satisfactory results for predicting vibrational wavenumbers and envelope conformer is predicted to be the most stable conformer of 1py1cp.
  Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy 09/2012; 101C:22-30. · 2.10 Impact Factor
• Article: FT-IR and Raman spectroscopic and quantum chemical investigations of some metal halide complexes of 1-phenylpiperazine.

  Gürkan Keşan, Ozge Bağlayan, Cemal Parlak, Ozgür Alver, Mustafa Senyel
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  ABSTRACT: New metal halide complexes in the form of M(pp)(2)Cl(2) (where pp=1-phenylpiperazine and M=Pd or Hg) have been prepared for the first time and their FT-IR and FT-Raman spectra are reported in the region of 4000-10 cm(-1) and 4000-50 cm(-1), respectively. The optimized geometric parameters, normal mode frequencies and corresponding vibrational assignments of the present compounds are theoretically examined by means of B3LYP hybrid density functional theory (DFT) method together with Lanl2dz basis set. Furthermore, reliable vibrational assignments made on the basis of potential energy distribution (PED) were calculated and the thermodynamics functions, the highest occupied and the lowest unoccupied molecular orbitals (HOMO and LUMO) of these compounds have been predicted. According to the results, theoretical values have been successfully compared against experimental data.
  Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy 03/2012; 88:144-55. · 2.10 Impact Factor