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Indian Journal of Pure & Applied Physics (IJPAP) >
IJPAP Vol.50 [2012] >
IJPAP Vol.50(06) [June 2012] >
| Title: | Vibrational assignment, HOMO – LUMO, first-hyperpolarizability and Mulliken’s charge analysis of 2,7-dinitrofluorene |
| Authors: | Arivazhagan, M
Kumar, J Senthil |
| Keywords: | FT-IR
FT-Raman
2,7-dinitrofluorene
Molecular electrostatic potential
First hyperpolarizability
HOMO-LUMO |
| Issue Date: | Jun-2012 |
| Publisher: | NISCAIR-CSIR, India |
| Abstract: | The experimental and theoretical study on molecular structure and
vibrational spectra of 2,7-dinitrofluorene (DNF) have been investigated. The
FTIR and FT-Raman experimental spectra of the molecule have been recorded in
the range 4000–50 cm-1 and 3500-50 cm-1,
respectively. Making use of the recorded data, the complete vibrational
assignments are made and analysis of the observed fundamental bands of molecule
is carried out. The experimental determination of vibrational frequencies has
been compared with those obtained theoretically from DFT quantum mechanical calculations
using B3LYP/6-311+G(d,p) and 6-311++G(d,p) basis sets. The HOMO-LUMO analysis
explains the charge transfer taking place within the molecule. The predicted
first-hyperpolarizability value of DNF (5.5058 10-30 esu)
suggests that the title molecule is an attractive object for future studies of
non-linear optical property. Thermodynamic properties like entropy, heat
capacity and zero-point energy have been calculated for the molecule. The total
energy distribution (TED) values obtained reflect the correctness of the
vibrational assignments. |
| Page(s): | 363-373 |
| CC License: |  CC Attribution-Noncommercial-No Derivative Works 2.5 India |
| ISSN: | 0975-1041 (Online); 0019-5596 (Print) |
| Source: | IJPAP Vol.50(06) [June 2012]
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