FT-IR, FT-Raman and SERS Spectral Studies, HOMO-LUMO Analyses, Mulliken Population Analysis and Density Functional Theoretical Analysis of 1-Chloro 4-Fluorobenzene
نویسندگان
چکیده
The FT-IR, FT-Raman and SERS Spectra of 1-Chloro 4-Flurobenzene (C6H4CLF) have been recorded in the range 4000-400cm -1 , the optimized geometry,frequency and intensity of the vibrtional bands of C6H4CLFhave been obtained by DFT levels of theory with complete relaxation in the 6-311**G basis sets. A complete vibrational assignment, aided by the theoretical frequency analysis, has been proposed. The vibrational frequencies calculated are compared with experimental FT-IR and FT-Raman Spectra. The observed and calculated frequencies are found to be in good agreement. A detailed interpretation of the infrared Raman Spectra of C6H4CLF is also reported based on mulliken population analysis distribution. The calculated HOMO and LUMO energy gap shows that change transfer occours with in the molecule. Keyword: B3LYP ,FT-IR,FT-Raman,SERS,1-Chloro 4-Fluorobenzene
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