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<strong>Quantum mechanical investigation of vibrational and electronic spectra of some 5-substituted isoquinolines</strong>

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Title Statement <strong>Quantum mechanical investigation of vibrational and electronic spectra of some 5-substituted isoquinolines</strong>
 
Added Entry - Uncontrolled Name Kannappan, Venu -; Presidency college
S, Suganthi ; Department of Physics, Jaya Engineering College, Chennai 602024
V, Sathyanarayanamoorthi ; Department of Physics, PSG College of Arts and Science, Coimbatore 641 014
R, Karunathan ; Department of Physics, PSG College of Arts and Science, Coimbatore 641 014
No funding agency
 
Uncontrolled Index Term molecular physics
Vibrational spectra, Electronic spectra, 5-Substituted isoquinolines, DFT, Ab initio, FMO, NBO analysis, Thermodynamic properties
 
Summary, etc. Fourier Transform infrared (FTIR) and FT-Raman spectra of 5-bromoisoquinoline (5-BIQ), 5-aminoisoquinoline (5-AIQ) and 5-nitroisoquinoline (5-NIQ) have been recorded and analyzed. The geometric bond lengths and bond angles have been optimized. The equilibrium geometry, bonding features and harmonic vibrational frequencies have been investigated by <em>ab-initio</em> and density functional theory (DFT) methods. The assignments of the vibrational spectra have been carried out. The calculated HOMO and LUMO energies indicate that charge transfer occurs within the molecule. Stability of the molecule due to conjugative interactions arising from charge delocalization has been analyzed using extensive natural bond orbital (NBO) analysis. Electronic spectral properties have been computed in benzene medium for the three compounds and compared with the experimental values. Thermodynamic parameters such as zero point vibrational energy (ZPVE), thermal energy and specific heat capacity, entropy of 5-BIQ, 5-AIQ and 5-NIQ at 298 K in ground state have been calculated by HF and DFT methods.
 
Publication, Distribution, Etc. Indian Journal of Pure & Applied Physics (IJPAP)
2016-01-11 09:49:15
 
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http://op.niscair.res.in/index.php/IJPAP/article/view/5403
 
Data Source Entry Indian Journal of Pure & Applied Physics (IJPAP); ##issue.vol## 54, ##issue.no## 01 (2016): Indian Journal of Pure & Applied Physics
 
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Nonspecific Relationship Entry http://op.niscair.res.in/index.php/IJPAP/article/download/5403/12582
 
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