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IJPAP Vol.50 [2012] >
IJPAP Vol.50(01) [January 2012] >
| Title: | FT-IR, FT-Raman, DFT structure, vibrational frequency analysis and Mulliken charges of 2-chlorophenylisothiocyanate |
| Authors: | Murali, M K
Balachandranb, V |
| Keywords: | CPIC
FT-IR
FT-Raman spectra
DFT calculation
Vibrational assignments
Mulliken charges |
| Issue Date: | Jan-2012 |
| Publisher: | NISCAIR-CSIR, India |
| Abstract: | The liquid phase FT-IR and FT-Raman spectra of 2-chlorophenylisothiocyanate
(CPIC) have been recorded in the region 4000-400 cm-1 and 3500-100
cm-1, respectively. The spectra have been interpreted with the aid
of normal coordinate analysis following full structure optimization and force
field calculation based on the density functional theory (DFT) method using
6-31G(d,p ) and 6-311G(d,p) basis sets. The observed FT-IR and FT-Raman
vibrational frequencies have been analyzed and compared with theoretically
predicted vibrational frequencies. The geometries obtained from DFT method are
found to be in good agreement with the experimental data. The Mulliken atomic
charges have been computed using DFT calculations. The effects of Cl and NCS on
the geometry of benzene and its normal modes of vibrations have also been
studied |
| Page(s): | 19-25 |
| CC License: |  CC Attribution-Noncommercial-No Derivative Works 2.5 India |
| ISSN: | 0975-1041 (Online); 0019-5596 (Print) |
| Source: | IJPAP Vol.50(01) [January 2012]
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