TDDFT-DFT Theoretical Method and Topological Analysis to the Behavior Understanding of Two Tungsten Carbonyl Complexes

Abstract

: The purpose this research was to study the decomposition of phenol in water under the influence of UV radiation in the presence of nanoparticles TiO2 and methyl-3-amicrotonate.The photochemical decomposition of phenol in the presence of UV in a system of TiO2+N containing substances was carried out. The TiO2 nanoparticles used in the reaction had a size from 10 to 30 nm and belonged to the rutile phase. Nano-TiO2 was studied by X-ray diffraction, TEM and SEM methods. All the XRD peaks were well-defined and corresponded to rutile phase TiO2. From the line broadening of the (101) diffraction peak by Scherrer's method, the average crystal size TiO2 is about 10.3. The specific surface areas for TiO2 is 159.6 m2/g. X-ray structure analysis Fig of the studied nanocomposite materials were recorded on the Rigaku Mini Flex 600s powder diffractometer. X-ray tube with copper anode (Cu-K alpha radiation, 30 kV and mA) was used to draw the diffraction specters at room temperature. At 2 theta = 20 degrees-80 degrees with discrete growth mode these specters were obtained as Delta 2 theta = 0.05 degrees and the exposure time was Tau =5 seconds.The photochemical process lasted 1 hour using a very small amount of white powder and 0.05 gr of TiO2 nanoparticles synthesized by the sol-gel method and N-containing substance. For the process 1 mgL-1of phenol solution was used. The process was monitored with a spectrophotometer "Varian Cary 50". After the photochemical decomposition of phenol, the reaction product was analyzed on an Agilent 6980N/5975 by the method GC-MSD. The goal was to determine the percentage of photochemical decomposition of phenol in TiO2+N system and 60% decomposition of phenol was defined.