DocumentCode
3036019
Title
Theoretical calculation of pentachlorophenol spectrum
Author
Du, Jianbin ; Tang, Yanlin ; Long, Bo
Author_Institution
Coll. of Sci., Guizhou Univ., Guiyang, China
fYear
2011
fDate
26-28 July 2011
Firstpage
6129
Lastpage
6131
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;
fLanguage
English
Publisher
ieee
Conference_Titel
Multimedia Technology (ICMT), 2011 International Conference on
Conference_Location
Hangzhou
Print_ISBN
978-1-61284-771-9
Type
conf
DOI
10.1109/ICMT.2011.6002364
Filename
6002364
Link To Document