Yazar "Parlak, Cemal" için listeleme
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1-fenilpiperazin molekülünün titreşim bandlarının kuantum kimyasal hesaplamalarla belirlenmesi ve bu moleküle ait Hofmann tipi kompleks ve klatratların titreşim spektroskopisiyle incelenmesi
Parlak, Cemal (Anadolu Üniversitesi, 2009)Bu çalışmada önce 1-Fenilpiperazin (pp) ligand molekülünün titreşim işaretlemeleri ve frekansları hem deneysel olarak hem de bazı kuantum kimyasal hesaplamalarla teorik olarak belirlenmiştir. Daha sonra, pp ligand molekülü ... -
4-Mercaptophenylboronic acid: Conformation, FT-IR, Raman, OH stretching and theoretical studies
Parlak, Cemal; Ramasami, Ponnadurai; Tursun, Mahir; Rhyman, Lydia; Kaya, Mehmet Fatih; Atar, Necip; Şenyel, Mustafa (Pergamon-Elsevier Science LTD, 2015)4-Mercaptophenylboronic acid (4-mpba, C6H7BO2S) was investigated experimentally by vibrational spectroscopy. The molecular structure and spectroscopic parameters were studied by computational methods. The molecular dimer ... -
Absorption mechanism, structural and electronic properties of MC19 (M = B and Si) fullerenes with 1-acetylpiperazine
Alver, Özgür; Parlak, Cemal; Elzagheid, Mohamed I.; Ramasami, Ponnadurai (Sage Publications Inc, 2018)The interaction mechanisms of undoped, silicon- and boron-doped C20 fullerenes and 1-acetylpiperazine (1-ap) were investigated. Stability, electronic properties, influence of water on the solubility and stability, molecular ... -
Adsorption mechanism, structural and electronic properties: 4-Phenylpyridine & undoped or doped (B or Si) C60
gökpek, Yenal; Bilge, Metin; Bilge, Duygu; Alver, Özgür; Parlak, Cemal (Elsevier Science BV, 2017)Interaction mechanisms of fullerene derivatives and various types of molecules have been paid increasing attention. In this research, interaction mechanism, structural and electronic properties, natural bond orbital (NBO) ... -
Adsorption Mechanisms of 6-Chloro-3-Hydroxy-2-Pyrazinecarboxamide on Pristine, Si- and Al-Doped C-60 Fullerenes: A DFT Study
Parlak, Cemal; Alver, Özgür; Ramasami, Ponnadurai (Springer/Plenum Publishers, 2017)Fullerenes have been of research interest and they have been particularly studied for their possible applications as drug delivery vehicles. In the present research, the optimized molecular geometries, electronic properties ... -
Bazı tiyofen türevlerinin konformasyonları ve titreşim spektrumları üzerine çözücü ve halojen etkisinin incelenmesi
Parlak, Cemal; Anadolu Üniversitesi, Fen Bilimleri Enstitüsü, Fizik Anabilim Dalı; Güneş Kaya, Esma (Tez (doktora) - Anadolu Üniversitesi, 2018)Bu çalışmada ele alınacak olan, tiyofen-2-karbaldehit molekülünün ve halojen değişkenli türev moleküllerinin konformasyonları ve titreşim spektrumları üzerine, halojen (F, Cl ve Br) ve çözücü (polar ve apolar) etkisi ... -
Carbonyl stretching vibrations of 5-halogen-2-thiophenecarboxaldehydes: KBM, AN, SWAIN and LSER parameters
Parlak, Cemal; Alver, Özgür (Pamukkale University, 2016)Halogen and solvent influence on the conformational stability and carbonyl stretching vibration of 5-Halogeno-2-thiophene-carboxaldehydes (C5H3XOS; X=F, Cl or Br) were investigated by the density functional theory using ... -
Computational study on favipiravir adsorption onto undoped-and silicon-decorated C60 fullerenes
Parlak, Cemal; Alver, Özgür; Şenyel, Mustafa (World Scientific Publ Co Pte LTD, 2017)Adsorption and interaction mechanisms of fullerene-based complex systems for possible drug delivery vehicles have been at the center of increasing attention. In the scope of this work, the interaction mechanism between an ... -
Conformation and NH stretching of 1,1-dihalogenoheptan-1-amines[CH3(CH2)(5)CX2NH2; X = F, Cl or Br]: Halogen and solvent effects
Tursun, Mahir; Rhyman, Lydia; Parlak, Cemal; Ramasami, Ponnadurai; Şenyel, Mustafa (Pergamon-Elsevier Science LTD, 2015)The effects of halogen and solvent on the conformation and NH stretching of 1,1-dihalogeno-heptan-1amines [CH3(CH2)(5)CX2NH2: X = F, Cl or Br] were investigated using the density functional theory method. The functional ... -
Conformational and electronic properties of hydroquinone adsorption on C60 fullerenes: Doping atom, solvent and basis set effects
Ergurhan, Orkun; Parlak, Cemal; Alver, Özgür; Şenyel, Mustafa (Elsevier Science BV, 2018)Hydroquinone (HQ) is widely used as a reducing agent with well-known antioxidant properties. The interaction with pristine and doped fullerenes seems to have a promising research field particularly for the drug delivery ... -
Conformational and electronic properties of N-methacryloyl-(L)-glutamic acid
Parlak, Cemal; Keşan, Gürkan; Kazancı, Nadide; Rhyman, Lydia; Ramasami, Ponnadurai; Alver, Özgür; Akgol, Sinan (Taylor & Francis LTD, 2017)Conformers of N-methacryloyl-(L)-glutamic acid (MAGA, C9H13NO5) in the gas phase, benzene or methanol environment were searched by the density functional theory (DFT) and time-dependent DFT. Selected conformational isomers ... -
Crystallographic, vibrational and DFT studies of 1-(2-hydroxy-4,5-dimethylphenyl)ethanone
Kumar, Chandraju Sadolalu Chidan; Parlak, Cemal; Fun, Hoong Kun; Tursun, Mahir; Bilge, Metin; Chandraju, Siddegowda; Şenyel, Mustafa (Pergamon-Elsevier Science LTD, 2015)Molecular structure and properties of 1-(2-hydroxy-4,5-dimethylphenyl)ethanone were experimentally investigated by X-ray diffraction technique and vibrational spectroscopy. Experimental results on the molecular structure ... -
A density functional theory investigation on amantadine drug interaction with pristine and B, Al, Si, Ga, Ge doped C60 fullerenes
Parlak, Cemal; Alver, Özgür (Elsevier Science BV, 2017)Amantadine is a well-known drug for its treatment effect on Parkinson's disease and influenza infection or hepatitis. Heteroatom doped fullerenes have been extensively examined for their possible usage in sensor technology ... -
DFT, FT-IR and Raman investigations of 1-pyrrolidino-1-cyclopentene
Keşan, Gürkan; Kaya, Mehmet Fatih; Bilge, Metin; Alver, Özgür; Parlak, Cemal (Pergamon-Elsevier Science LTD, 2013)FT-IR and Raman spectra of 1-pyrrolidino-1-cyclopentene (1py1cp) were experimentally reported in the region of 4000-10 cm(-1) and 4000-100 cm(-1), respectively. The optimized geometric parameters, normal mode frequencies ... -
DFT, FT-Raman and FT-IR investigations of 1-cyclobutylpiperazine
Bağlayan, Özge; Kaya, Mehmet Fatih; Parlak, Cemal; Şenyel, Mustafa (Pergamon-Elsevier Science LTD, 2012)FT-IR and FT-Raman spectra of 1-cyclobutylpiperazine (1cbpp) have been experimentally reported in the region of 4000-10 cm(-1) and 4000-50 cm(-1), respectively. The optimized geometric parameters, conformational equilibria, ... -
DFT, FT-Raman, and FT-IR investigations of 1-cyclopropylpiperazine
Keşan, Gürkan; Alver, Özgür; Bilge, Metin; Parlak, Cemal (Maik Nauka/Interperiodica/Springer, 2013)FT-IR and FT-Raman spectra of 1-cyclopropylpiperazine (1cppp) are experimentally examined in the range 4000-200 cm(-1). The optimized geometric parameters, conformational equilibria, normal mode frequencies and corresponding ... -
DFT, FT-Raman, FT-IR, liquid and solid state NMR studies of 2,6-dimethoxyphenylboronic acid
Alver, Özgür; Parlak, Cemal (Elsevier Science BV, 2010)Possible stable forms and molecular structures of 2,6-dimethoxyphenylboronic acid (2,6-dmpba) were studied experimentally and theoretically using FT-IR, Raman, liquid-solid state NMR and XRD spectroscopic methods. FT-IR ... -
Dft/Tddft Investigation on the Electronic Structures and Spectral Characteristics of C5H3Xos (X = H, F, Cl Or Br)
Güneş, E.; Parlak, Cemal; Şenyel, Mustafa (Maik Nauka/Interperiodica/Springer, 2017)Halogen and solvent effects on the conformational, vibrational, and electronic characteristics of thiophene-2-carbaldehyde (T2C, C5H4OS) and thiophene-2-carbonyl-halogens [C5H3XOS, X = F (T2C-F), Cl (T2C-Cl), and Br (T2C-Br)] ... -
Experimental and Theoretical Nmr Study of 4-(1-Pyrrolidinyl)Piperidine
Alver, Özgür; Parlak, Cemal; Bilge, Metin (Chem Soc Ethiopia, 2011)The possible stable forms and molecular structure of 4-(1-pyrrolidinyl)piperidine (4-pypp) have been studied experimentally and theoretically using nuclear magnetic resonance (NMR) spectroscopy. H-1, C-13, N-15, DEPT, COSY ... -
Experimental and theoretical NMR study of 4-(3-cyclohexen-1-yl)pyridine
Parlak, Cemal; Alver, Özgür; Şenyel, Mustafa (Pergamon-Elsevier Science LTD, 2008)H-1, C-13, DEPT, COSY, NOESY and HETCOR NMR spectra of 4-(3-cyclohexen-1-yl)pyridine (4-Chpy) have been reported for the first time. H-1 and C-13 NMR chemical shifts of 4-Chpy (C11H13N) have been calculated by means of the ...
