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<strong>Electronic structure investigations of 1-amino-2,6-dimethylpiperidine by NMR spectral studies by ab initio and DFT calculations</strong>

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Title Statement <strong>Electronic structure investigations of 1-amino-2,6-dimethylpiperidine by NMR spectral studies by ab initio and DFT calculations</strong>
 
Added Entry - Uncontrolled Name Kumar, K Sambath ; A.A.Govt. arts college
Glory, D Cecily Mary ; R & D centre, Bharathar University, Coimbatore 641 046, India
Madivananec, R ; Department of Physics, Mahatma Government College, Maye, Puducherry 673 311, India
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Uncontrolled Index Term atomic and molecular physics
FTIR; FT-Raman; ADP; HOMO-LUMO; NBO; NMR
 
Summary, etc. In this work, a combined experimental and theoretical study on molecular structure, vibrational spectra of 1-amino-2,6-dimethylpiperidine (ADP) has been reported. The FTIR and FT-Raman spectrum have been recorded in the region 4000-400 cm<sup>-1</sup> and 3500-50 cm<sup>-1</sup>, respectively. The molecular geometry, harmonic vibrational frequencies and bonding features of ADP have been calculated by using <em> ab initio</em>/HF and density functional theory/B3LYP methods with 6-31+G(d,p) basis set. A detailed interpretation of the FTIR, FT-Raman, NMR spectra of ADP has also been reported. Natural bond orbital analysis has been carried out to explain the charge transfer or delocalization of charge due to the intra-molecular interactions. Energy of the highest occupied molecular (HOMO) orbital and lowest unoccupied (LUMO) molecular orbital have been predicted.
 
Publication, Distribution, Etc. Indian Journal of Pure & Applied Physics (IJPAP)
2017-10-09 09:45:39
 
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http://op.niscair.res.in/index.php/IJPAP/article/view/14980
 
Data Source Entry Indian Journal of Pure & Applied Physics (IJPAP); ##issue.vol## 55, ##issue.no## 9 (2017): Indian Journal of Pure & Applied Physics
 
Language Note en
 
Nonspecific Relationship Entry http://op.niscair.res.in/index.php/IJPAP/article/download/14980/0
http://op.niscair.res.in/index.php/IJPAP/article/download/14980/44630
http://op.niscair.res.in/index.php/IJPAP/article/download/14980/57505
 
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