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<strong>Vibrational spectroscopic investigation, first hyper polarizability and homo-lumo analysis of 2,2,4-tribromoacetophenone</strong>

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Title Statement <strong>Vibrational spectroscopic investigation, first hyper polarizability and homo-lumo analysis of 2,2,4-tribromoacetophenone</strong>
 
Added Entry - Uncontrolled Name Jeyavijayan, S ; J J College of Engineering and Technology
 
Uncontrolled Index Term atomic and molecular physics
FTIR; FT-Raman; DFT calculations; 2,2,4-tribromoacetophenone
 
Summary, etc. <strong>The FTIR and FT-Raman spectra of 2,2,4-tribromoacetophenone (TBAP) have been recorded in the regions 4000-400 cm<sup><span lang="&quot;EN-GB&quot;">-1</span></sup> and 3500-50 cm<sup><span lang="&quot;EN-GB&quot;">-1</span></sup>, respectively. Utilizing the observed FTIR and FT-Raman data, a complete vibrational assignment and analysis of the fundamental modes of the compound were carried out. The optimum molecular geometry, harmonic vibrational frequencies, infrared intensities and Raman scattering activities, were calculated by the density functional theory (DFT/B3LYP) method with 6-311++G(d,p) basis set. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. A detailed interpretation of the infrared and Raman spectra of TBAP is also reported based on potential energy distribution (PED). The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule.</strong><p> </p>
 
Publication, Distribution, Etc. Indian Journal of Pure & Applied Physics (IJPAP)
2015-04-30 10:28:01
 
Electronic Location and Access application/pdf
http://op.niscair.res.in/index.php/IJPAP/article/view/6481
 
Data Source Entry Indian Journal of Pure & Applied Physics (IJPAP); ##issue.vol## 53, ##issue.no## 3 (2015): Indian Journal of Pure & Applied Physics
 
Language Note en
 
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