DFT studies of all fluorothiophenes and their radical cations as candidate monomers for conductive polymers

dft studies of all fluorothiophenes and their radical cations as candidate monomers for conductive polymers

in this paper, electronic, structural, and spectroscopic properties of mono-, di-, tri-, andtetrafluorothiophenes and their radical cations are studied using the density functional theory andb3lyp method with 6-311++g** basis set. also the effects of the number and position of thesubstituent on the electrochemical properties of the thiophene ring have been studied usingoptimized structures obta...

Vibrational Studies and DFT Calculations of Cytosine, Thiocytosine and Their Cations and Anions

DFT calculations were carried out to compute the optimized molecular geometries, APT charges and fundamental vibrational frequencies along with their corresponding IR intensities, Raman activities and depolarization ratios of the Raman bands for the neutral Cyt and TCyt molecules and their cations and anions using the DFT/B3LYP method with the 6-311++G** basis set using the Gaussian-03 software...

Chiral conductive polymers as spin filters.

simulation and experimental studies for prediction mineral scale formation in oil field during mixing of injection and formation water

abstract: mineral scaling in oil and gas production equipment is one of the most important problem that occurs while water injection and it has been recognized to be a major operational problem. the incompatibility between injected and formation waters may result in inorganic scale precipitation in the equipment and reservoir and then reduction of oil production rate and water injection rate. ...

postnatal studies of bats (pipistrellus kuhlii and miniopterus schreibersii) & histomorphology and histochemistry studies of organs and diseases of (neurergus microspilotus and n. kaiseri)

1. to determine whether difference in birth body mass influenced growth performance in pipistrellus kuhlii we studied a total of 12 captive-born neonates. bats were assigned to two body mass groups: light birth body mass (lbw: 0.89 ± 0.05, n=8) and heavy birth body mass (hbw: 1.35 ± 0.08, n=4). heavier body mass at birth was associated with rapid postnatal growth (body mass and forearm length) ...

nano-rods zno as an efficient catalyst for the synthesis of chromene phosphonates, direct amidation and formylation of amines

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