000			a
999			_c10950 _d10950
003			OSt
005			20200116091102.0
008			200116b xxu||||| |||| 00| 0 eng d
040			_aAIKTC-KRRC _cAIKTC-KRRC
100			_911749 _aJha, Omkant
245			_aComparative structural and vibrational study of the two low energy conformers of neurotransmitter molecule: Norepinephrine [(R)-4-(2-amino-1-hydroxyethyl) benzene-1, 2-diol]
250			_aVol.57(5), May
260			_aNew Delhi _bCSIR _c2019
300			_a302-321p.
520			_aA computational investigation of the two lowest energy conformers of norepinephrine has been carried out at the level B3LYP using the basis set 6-311++G**. Out of the 11 possible lowest energy conformers, the two lowest energy conformers have been investigated thoroughly for the optimized geometries, fundamental frequencies, PEDs, APT charges, natural bond orbital (NBO) analysis, MEP, contour map, total density array, HOMO-LUMO energies. The second conformer is energetically at higher temperature by 293 K with respect to the first conformer. The bond angles and lengths do not show much variation while the dihedral angles vary significantly in going from conformer first to the conformer second. Some of the vibrational modes of the benzene moiety are conformation dependent to some extent whereas most of the normal modes of vibration of ethanolamine side chain vary significantly in going from one conformer to the other one. The MEP for the two lowest energy conformers suggests that the sites of the maximum positive and negative ESP change on changing the conformation. The atomic charges have also changed significantly from conformer C-I to the conformer C-II.
650		0	_94642 _aHumanities and Applied Science
700			_911750 _aYadav, R. A.
773	0		_x0019-5596 _dNew Delhi CSIR-NISCAIR _tIndian journal of pure & applied physics (IJPAP)
856			_uhttp://nopr.niscair.res.in/bitstream/123456789/47320/1/IJPAP%2057%285%29%20302-321.pdf _yClick here
942			_2ddc _cAR