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IJPAP Vol.50(02) [February 2012] >

Title: Scaled quantum mechanical study of 2-acetylfluorene
Authors: Anbarasu, P
Arivazhagan, M
Balachandran, V
Keywords: FTIR
FT-Raman Spectra
2-acetyl Fluorene(2AF)
Density Functional Theory
Total Energy Distribution
Issue Date: Feb-2012
Publisher: NISCAIR-CSIR, India
Abstract: The FTIR and FT-Raman spectra of 2-acetylfluorene have been measured in the range 4000-50 cm-1 and 3500-50 cm-1, 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.
Page(s): 91-99
CC License:  CC Attribution-Noncommercial-No Derivative Works 2.5 India
ISSN: 0975-1041 (Online); 0019-5596 (Print)
Source:IJPAP Vol.50(02) [February 2012]

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