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<strong>Spectroscopic characterization and quantum chemical investigation of molecular structure and vibrational spectra of phthalazine-1(2H)-one</strong>

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Title Statement <strong>Spectroscopic characterization and quantum chemical investigation of molecular structure and vibrational spectra of phthalazine-1(2H)-one</strong>
 
Added Entry - Uncontrolled Name Ayyamperumal, Nataraj ; "SRM University - Ramapuram Chennai - 600089"
Beena, T ; Department of Physics, S R M Institute of Science and Technology, Ramapuram, Chennai 600 089, India
Sudha, L ; Department of Physics, S R M Institute of Science and Technology, Ramapuram, Chennai 600 089, India
Narayana, B ; Department of Studies in Chemistry, Mangalore University, Mangalagnagotr 574 199, India
Balachandran, V ; Research Department of Physics, A A Government Arts College, Musiri, Tiruchirapalli 621 211, India
 
Uncontrolled Index Term Computational Physics; DFT Quantum Chemical Calculations; Molecular docking; Spectroscopy
Phthalazin-1(2H)-one; HOMO and LUMO; Hyperpolarizability; molecular docking; Dilectric properties
 
Summary, etc. In this study, vibrational and electronic transition analysis of phthalazine-1(2H)-one have been presented using experimental techniques FT-IR, FT-Raman and density functional theory (DFT) calculation. The structural properties of the molecule in the ground state have been calculated using DFT employing B3LYP/6-311++G(d,p) basis set. Optimized geometrical parameters have been interpreted and compared with the experimental values. The complete assignments have been performed on the basis of the experimental data and potential energy distribution (PED) of the vibrational modes. The calculated HOMO and LUMO energies and energy difference (Δ<em>E</em><sub>HOMO‒LUMO</sub> = − 4.876 eV), confirm that charge transfers occur within the molecule. The stability of the molecule arising from hyperconjugative interactions and the charge delocalization has been analyzed using natural bond orbital’s analysis (NBO). The specific heat, Gibb’s free energy, and entropy of molecule have been calculated as a function of temperature by using statistical mechanics coupled with quantum chemical calculation. Observed vibrational wave numbers have been compared with calculated values, and found to be in agreement with experimental results. The study of dielectric properties like dielectric constant at microwave frequency, static dielectric constant and dielectric constant at optical frequency of Phthalazine-1(2H)-one have been determined. The dielectric relaxation studies provide information about the molecular structure and intermolecular interaction between phthalazine-1(2H)-one and alcohol mixture.
 
Publication, Distribution, Etc. Indian Journal of Pure & Applied Physics (IJPAP)
2018-10-22 14:42:19
 
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http://op.niscair.res.in/index.php/IJPAP/article/view/18378
 
Data Source Entry Indian Journal of Pure & Applied Physics (IJPAP); ##issue.vol## 56, ##issue.no## 10 (2018): Indian Journal of Pure & Applied Physics
 
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Nonspecific Relationship Entry http://op.niscair.res.in/index.php/IJPAP/article/download/18378/55498
http://op.niscair.res.in/index.php/IJPAP/article/download/18378/55499
 
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