Browsing by Author "Erdogdu, Yusuf"
Now showing items 1-13 of 13
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Analysis of vibrational spectra of 2 and 3-methylpiperidine based on density functional theory calculations
Erdogdu, Yusuf; Gulluoglu, M. Tahir (PERGAMON-ELSEVIER SCIENCE LTD, 2009)The experimental and theoretical vibrational spectra of 2 and 3-methylpiperidine (abbreviated as 2-MP and 3-MP) were studied. The FT-Infrared spectra of 2-MP and 3-MP molecules were recorded in the liquid phase. The ... -
DFT, FT-Raman, FT-IR and NMR studies of 2-fluorophenylboronic acid
Erdogdu, Yusuf; Gulluoglu, M. Tahir; Kurt, Mustafa (WILEY-BLACKWELL, 2009)The experimental and theoretical vibrational spectra of 2-fluorophenylboronic acid (2fpba) were studied. The Fourier transform Raman and Fourier transform infrared spectra of the 2fpba molecule were recorded in the solid ... -
Evolution of the electronic structure and properties of charged titanium doped aluminum nanoclusters
Erdogdu, Yusuf; Erkoc, Sakir (ELSEVIER SCIENCE BV, 2013)A systematic study of the titanium doped aluminum clusters with various spin multiplicities have been performed by using Density Functional Theory calculations at the B3LYP/6-311++G(d,p) level. The HOMO-LUMO energy gap, ... -
FT-IR, FT-Raman, NMR spectral analysis and theoretical NBO, HOMO-LUMO analysis of bis(4-amino-5-mercapto-1,2,4-triazol-3-yl)ethane by ab initio HF and DFT methods
Subashchandrabose, S.; Krishnan, Akhil R.; Saleem, H.; Thanikachalam, V.; Manikandan, G.; Erdogdu, Yusuf (ELSEVIER, 2010)A combined experimental and theoretical studies were conducted on the molecular structure and vibrational spectra of bis(4-amino-5-mercapto-1,2,4-mazol-3-yl) ethane (BAMTE) The FT-IR and FT-Raman spectra of BAMTE were ... -
FT-Raman and FT-IR spectral and quantum chemical studies on some flavonoid derivatives: Baicalein and Naringenin
Unsalan, Ozan; Erdogdu, Yusuf; Gulluoglu, M. Tahir (JOHN WILEY & SONS LTD, 2009)In this study, the experimental and theoretical results on the molecular structures of some flavonoid derivatives (Baicalein and Naringenin) are presented. The FT-IR and FT-Raman spectra of the compounds have been recorded ... -
FT-Raman, FT-IR spectral and DFT studies on 6, 8-dichloroflavone and 6, 8-dibromoflavone
Erdogdu, Yusuf; Unsalan, Ozan; Gulluoglu, M. Tahir (JOHN WILEY & SONS LTD, 2010)In this study, experimental and theoretical vibrational spectral results of the molecular structures of 6,8-dichloroflavone (6,8-dcf) and 6,8-dibromoflavone (6,8-dbf) are presented. The FT-IR and FT-Raman spectra of the ... -
Infrared, Raman and NMR spectra, conformational stability and vibrational assignment of 7,8-Dihydroxy-4-Methylcoumarin
Erdogdu, Yusuf; Saglam, Semran (PERGAMON-ELSEVIER SCIENCE LTD, 2014)We report a combined some (infrared, Raman and NMR) spectroscopic and quantum chemistry study on 7,8-Dihydroxy-4-Methylcoumarin molecule (78D4MC). The Raman and IR spectra of 78D4MC molecule were recorded and analyzed in ... -
Investigations of FT-IR, FT-Raman, FT-NMR spectra and quantum chemical computations of Esculetin molecule
Erdogdu, Yusuf (PERGAMON-ELSEVIER SCIENCE LTD, 2013)In this work, we report a combined experimental and theoretical study on molecular structure, vibrational spectra and electronic properties of Esculetin (ESC). The FT-IR, FT-Raman and FT-NMR spectra have been recorded and ... -
Molecular structure and vibrational spectra of 1,3-bis(4-piperidyl)propane by quantum chemical calculations
Erdogdu, Yusuf; Guellueoglu, M. Tahir; Yurdakul, Senay (ELSEVIER SCIENCE BV, 2008)The infrared and Raman spectra of 1,3-bis(4-piperidyl)propane molecule have been recorded between 4000-400 cm(-1) region and 3500-150 cm(-1) region, respectively. The vibrational frequencies of the molecule are investigated. ... -
Molecular structure and vibrational spectra of 1,3-bis(4-pyridyl)propane by quantum chemical calculations
Erdogdu, Yusuf; Guellueoglu, M. Tahir; Kurt, Mustafa (PERGAMON-ELSEVIER SCIENCE LTD, 2008)The experimental and theoretical study on the structures and vibrations of 1,3-bis(4-pyridyl)propane are presented. The FFAR and Raman spectra of molecule have been measured. The optimized geometric bond lengths have been ... -
On the electronic structure and chemical bonding of titanium tetraauride: TiAu4 and TiAu4-
Erdogdu, Yusuf; Jian, Tian; Lopez, Gary V.; Li, Wei-Li; Wang, Lai-Sheng (ELSEVIER SCIENCE BV, 2014)The structural and electronic properties of titanium tetraauride are investigated using photoelectron spectroscopy and density functional calculations. The photoelectron spectra of TiAu4- show a relatively simple spectral ... -
Structural and Electronic Properties of Ti Doped Aluminum Clusters: Density Functional Theory Calculations
Erdogdu, Yusuf; Erkoc, Sakir (AMER SCIENTIFIC PUBLISHERS, 2012)A systematic study of the titanium doped aluminum clusters with various spin multiplicities have been performed by using Density Functional Theory calculations at the B3LYP/6-311++G(d, p) level. Several properties including ... -
Theoretical and experimental study on metal(II) halide complexes of 1,3-bis(4-pyridyl)propane
Erdogdu, Yusuf; Guellueoglu, M. Tahir; Kurt, Mustafa; Yurdakul, Senay (SPRINGER, 2009)We report the results of detailed experimental and theoretical studies on the molecular structure and vibrational spectra of metal(II) halide complexes of 1,3-bis(4-pyridyl)propane [M(N2C13H14)X-2, where M represents Zn ...
