Assignment of terahertz vibrational modes of L-glutamine using density functional theory within generalized-gradient approximation

doi:10.1088/1674-1056/24/7/073301

Abstract The crystal structure of L-glutamine is stabilized by a three-dimensional network of intermolecular hydrogen bonds. We utilize plane-wave density functional theory lattice-dynamics calculations within the generalized-gradient approximation (GGA), Perdew–Burke–Ernzerhof (PBE), PBE for solids (PBEsol), PBE with Wu–Cohen exchange (WC), and dispersion-corrected PBE, to investigate the effect of these intermolecular contacts on the absorption spectra of glutamine in the terahertz frequency range. Among these calculations, the solid-state simulated results obtained using the WC method exhibit a good agreement with the measured absorption spectra, and the absorption features are assigned with the help of WC. This indicates that the vibrational modes of glutamine were related to the combination of intramolecular and intermolecular motions, the intramolecular modes were dominated by rocking or torsion involving functional groups; the intermolecular modes mainly result from the translational motions of individual molecules, and the rocking of the hydrogen-bonded functional groups.

Keywords: terahertz vibrational modes amino acid plane-wave density functional theory generalized-gradient approximation

Received: 24 November 2014
Revised: 31 March 2015
Accepted manuscript online:

PACS:	33.20.Vq	(Vibration-rotation analysis)
	63.20.-e	(Phonons in crystal lattices)
	78.55.Kz	(Solid organic materials)
	87.15.ag	(Quantum calculations)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 61302007 and 60977065), the Fundamental Research Funds for the Central Universities of China (Grant No. FRF-SD-12-016A), and the Engineering Research Center of Industrial Spectrum Imaging of Beijing, China.

Corresponding Authors: Zhao Xiao-Yan
E-mail: zhaoxiaoyan@ustb.edu.cn

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Zhang Han (张寒), Zhang Zhao-Hui (张朝晖), Zhao Xiao-Yan (赵小燕), Zhang Tian-Yao (张天尧), Yan Fang (燕芳), Shen Jiang (申江) Assignment of terahertz vibrational modes of L-glutamine using density functional theory within generalized-gradient approximation 2015 Chin. Phys. B 24 073301

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Assignment of terahertz vibrational modes of L-glutamine using density functional theory within generalized-gradient approximation

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