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<strong>Study on spectroscopic and quantum chemical calculations of levosimendan</strong>

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Title Statement <strong>Study on spectroscopic and quantum chemical calculations of levosimendan</strong>
 
Added Entry - Uncontrolled Name Bahçeli, Semiha ; Süleyman Demirel University
Gökce, Halil ; Giresun University
TÜBİTAK
 
Uncontrolled Index Term Atomic and Molecular Physics
Levosimendan; FT-IR, Micro-Raman spectra;  UV-vis Spectra; DFT method.
 
Summary, etc. <strong>In the present study, FT-IR, micro-Raman and UV-Vis. spectra of levosimendan molecule, (C<sub>14</sub>H<sub>12</sub>N<sub>6</sub>O), have been experimentally recorded and the molecular geometry, vibrational frequencies, electronic absorption spectrum, HOMO-LUMO analysis, natural bond orbital (NBO) analysis, molecular electrostatic potential (MEP), thermodynamic properties and atomic charges of title molecule have been calculated by using density functional theory (DFT/B3LYP) method with 6-311++G(d,p) basis set in the ground state. The calculated vibrational results are found to be good agreement with experimental data.</strong>
 
Publication, Distribution, Etc. Indian Journal of Pure & Applied Physics (IJPAP)
2015-06-02 10:49:59
 
Electronic Location and Access application/pdf
http://op.niscair.res.in/index.php/IJPAP/article/view/1666
 
Data Source Entry Indian Journal of Pure & Applied Physics (IJPAP); ##issue.vol## 52, ##issue.no## 4 (2014): Indian Journal of Pure & Applied Physics
 
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Nonspecific Relationship Entry http://op.niscair.res.in/index.php/IJPAP/article/download/1666/2401
http://op.niscair.res.in/index.php/IJPAP/article/download/1666/2433
http://op.niscair.res.in/index.php/IJPAP/article/download/1666/2434
http://op.niscair.res.in/index.php/IJPAP/article/download/1666/2471
http://op.niscair.res.in/index.php/IJPAP/article/download/1666/2472
http://op.niscair.res.in/index.php/IJPAP/article/download/1666/2473
http://op.niscair.res.in/index.php/IJPAP/article/download/1666/2474
http://op.niscair.res.in/index.php/IJPAP/article/download/1666/2475
 
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