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<strong>Examining the spectroscopic features and quantum chemical computations of a Quinoline derivative: Experimental and theoretical insights into the photophysical characteristics</strong>

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Title Statement <strong>Examining the spectroscopic features and quantum chemical computations of a Quinoline derivative: Experimental and theoretical insights into the photophysical characteristics</strong>
 
Added Entry - Uncontrolled Name MELAVANKI, RAVEENDRA M; Dept of Physics M S R I T BENGALURU-560054
Sharma, Kalpana ; Department of Physics, M S Ramaiah Institute of Technology, Bangaluru 560 054, India
Muttannavar, V T ; Department of Physics, J S S Science RSH PU College, Vidyagiri Dharwad 580 003, India
Thipperudrappa, J ; Post Graduation Studies in Physics, Vijayanagar Sri Krishna Devaraya University,VSKU, Bellary 583 104, India
Patil, N R ; Department of Physics, B V B College of Engineering & Technology, Hubli 580 031, India
Kusanur, Raviraj ; Department of Chemistry, R V College of Engineering, Bangalore 560 059, India
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Uncontrolled Index Term Atomic and Molecular Physics
Solvatochromic studies; Ground and excited state dipole moments; FMO; MEP; NBO; Fukui functions; Ultraviolet-visible spectral analysis
 
Summary, etc. The solvatochromic studies in a Quinoline derivative molecule namely Quinolin-8-ol (QO) have been carried out at ambient temperature using absorption and fluorescence spectroscopy. The QO molecule shows the bathochromic shift with increase in solvent polarity demonstrating π → π<em>* </em>transition. The solvatochromic data coupled with quantum mechanical calculations has been used to estimate change in dipole moment of the molecule after excitation. It has been found that excited state dipole moment is greater than the corresponding ground state dipole moment. Further, it is observed that excited and ground state dipole moments are parallel. The chemical reactivity and kinetic stability of QO molecule are investigated using Frontier molecular orbital (FMO) analysis. Natural bond orbital (NBO) analysis shows proton transfer within the selected donor-acceptor depicting large energy of stabilization for QO molecule. The calculated Fukui functions infer the local softness and local eletrophilicity index of QO molecule. The theoretically simulated UV-Vis absorption spectrum of QO molecule matches well with the experimental spectrum.
 
Publication, Distribution, Etc. Indian Journal of Pure & Applied Physics (IJPAP)
2020-09-07 10:42:51
 
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http://op.niscair.res.in/index.php/IJPAP/article/view/26581
 
Data Source Entry Indian Journal of Pure & Applied Physics (IJPAP); ##issue.vol## 58, ##issue.no## 7 (2020): Indian Journal of Pure & Applied Physics
 
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Nonspecific Relationship Entry http://op.niscair.res.in/index.php/IJPAP/article/download/26581/465482307
 
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