Title :
Theoretical calculation of pentachlorophenol spectrum
Author :
Du, Jianbin ; Tang, Yanlin ; Long, Bo
Author_Institution :
Coll. of Sci., Guizhou Univ., Guiyang, China
Abstract :
Use the density functional optimization (DFT) B3LYP/6-311++G(d,p) to calculate the structure and infrared spectrum of pentachlorophenol. Besides, us the time-dependent density functional (TDDFT) B3LYP/6-311++G(d,p) to calculate uv-visible absorption spectrum of pentachlorophenol. In comparison with the calculated results of uv-visible absorption spectrum of the pentachlorophenol and the uv-visible absorption spectrum of phenol, the calculation method is feasible in this paper.
Keywords :
density functional theory; infrared spectra; organic compounds; ultraviolet spectra; visible spectra; B3LYP/6-311++G(d,p); TDDFT; density functional optimization; infrared spectrum; pentachlorophenol spectrum; theoretical calculation; time-dependent density functional; uv-visible absorption spectrum; Absorption; Discrete Fourier transforms; Educational institutions; Monitoring; Optimization; Water pollution; Water resources; DFT; TDDFT; absorption spectrum; pentachlorophenol;
Conference_Titel :
Multimedia Technology (ICMT), 2011 International Conference on
Conference_Location :
Hangzhou
Print_ISBN :
978-1-61284-771-9
DOI :
10.1109/ICMT.2011.6002364
