Yazar "Ramasami, Ponnadurai" için listeleme
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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 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 ... -
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 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 ... -
Interaction between doped C-60 fullerenes and piperazine-2,3,5,6-tetraone: DFT simulation
Alver, Özgür; Parlak, Cemal; Ramasami, Ponnadurai; Şenyel, Mustafa (Walter De Gruyter GMBH, 2018)Piperazine and tetraone-related compounds are widely used in the drug industry. Heteroatom-doped fullerenes are studied as new types of sensor devices, and medical applications are studied as drug delivery vehicles. In ... -
Interaction mechanisms and structural properties of B-, Si-doped C60 fullerenes with 1-formylpiperazine
Parlak, Cemal; Alver, Özgür; Ramasami, Ponnadurai (Walter De Gruyter GMBH, 2016)Piperazines and fullerene nanocages are versatile compounds. These are discussed in a wide range of academic work, especially in the field of medicine, and considered for various applications by the pharmaceutical industry. ... -
MC19 (M = B, Si, Al and Ga) fullerenes: Adsorption mechanisms of 1,4-diformylpiperazine
Alver, Özgür; Parlak, Cemal; Ramasami, Ponnadurai (Sage Publications Inc, 2018)Fullerenes and piperazines have been investigated, particularly, in the field of nanoscience and medicinal chemistry. In the present research, besides discussing structural and electronic properties, the most probable ... -
Theoretical investigation of the derivatives of favipiravir (T-705) as potential drugs for Ebola virus
Rhyman, Lydia; Tursun, Mahir; Abdallah, Hassan H.; Choong, Yee Siew; Parlak, Cemal; Kharkar, Prashant; Ramasami, Ponnadurai (Walter De Gruyter GMBH, 2019)Density functional theory (DFT) method was used to compute the structural and vibrational parameters of favipiravir (T-705) in the gas phase. The functional used was B3LYP in conjuction with the 6-311++G(d,p) basis set. ...
