DFT Study of Monochlorinated Pyrene Compounds
نویسندگان
چکیده
منابع مشابه
DFT Study of NMR Shielding Tensors and Thermodynamic Properties on Pyrene and its Derivatives
Emissions from fossil fuel combustion pose a serious threat to public health and =pose the need for animproved monitoring of polycyclic aromatic hydrocarbons (PARS), a major class of persistent organicpollutants. For this purpose the present study reports an investigation of the electronic structure of Pyrene byuse of different chemical models We also made a comparison between different chemica...
متن کاملRectification Ratio Enhancement and Functionalized Pyrene: DFT+NEGF
Electron transport properties of pure and Oxygen and/or Methyl substituted pyrene between two semi-infinite Aluminum atomic electrodes have been investigated by means of density functional theory plus the non-equilibrium green’s function method. The electrodes were represented by a slab of Al atoms oriented along the [111] plane. The computations were carried out in the bias voltage range of 0....
متن کاملdft study of nmr shielding tensors and thermodynamic properties on pyrene and its derivatives
emissions from fossil fuel combustion pose a serious threat to public health and =pose the need for animproved monitoring of polycyclic aromatic hydrocarbons (pars), a major class of persistent organicpollutants. for this purpose the present study reports an investigation of the electronic structure of pyrene byuse of different chemical models we also made a comparison between different chemica...
متن کاملDegradation of Monochlorinated and Nonchlorinated Aromatic Compounds under Iron-Reducing Conditions.
The capacity for Fe(sup3+) to serve as an electron acceptor in the microbial degradation of monochlorinated and nonchlorinated aromatic compounds was investigated in anoxic sediment enrichments. The substrates tested included phenol, benzoate, aniline, their respective monochlorinated isomers, o-, m-, and p-cresol, and all six dimethylphenol isomers. Phenol and 2-, 3-, and 4-chlorophenol were u...
متن کاملPhotophysics of pyrene-labelled compounds of biophysical interest.
The effects of the chemical constitution and structure of the substituent on the excited state dynamics of several model fluorescent pyrene-labelled molecules of biophysical interest have been examined. Nine new 1-substituted pyrenyl compounds, Py-NH-CO-C2H5, Py-NH-CO-Leu-Boc, Py-CH2-NH-CO-C2H5, Py-CH2-NH-CO-Leu-Boc, Py-CO-NH-C3H7, Py-CO-NH-Leu-OMe, Py-CH2-CO-NH-C3H7, Py-CH2-CO-NH-Leu-OMe and P...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Computational Chemistry
سال: 2014
ISSN: 2332-5968,2332-5984
DOI: 10.4236/cc.2014.23006