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|Title:||Scaled quantum mechanical study of 2-acetylfluorene|
Density Functional Theory
Total Energy Distribution
|Abstract:||The FTIR and FT-Raman spectra of 2-acetylfluorene have been measured in the range 4000-50 cm<sup>-1</sup> and 3500-50 cm<sup>-1</sup>, respectively. Utilising the observed FTIR and FT-Raman data, complete vibrational assignment and analysis of the fundamental modes of the compound have been carried out by employing the B3LYP/6-311++G(d,p) method for optimized geometries. The Total Energy Distribution (TED) values obtained reflect the correctness of the vibrational assignments.|
|ISSN:||0975-1041 (Online); 0019-5596 (Print)|
|Appears in Collections:||IJPAP Vol.50(02) [February 2012]|
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