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Citation: Zhang Yazhou, Sun Xiaohong, Xie Bing, Liu Yuanfa, Ren Guoyu, Ma Haixia. Crystal Structure Analysis and Quantum Chemical Calculation of Creatinol Phosphate[J]. Chemistry, ;2018, 81(11): 1044-1047. shu

Crystal Structure Analysis and Quantum Chemical Calculation of Creatinol Phosphate

Zhang Yazhou ^1,, ,
Sun Xiaohong ^1,, ,
Xie Bing ² ,
Liu Yuanfa ¹ ,
Ren Guoyu ¹ ,
Ma Haixia ¹

1.
College of Chemical Engineering, Northwest University, Xi'an 710069
2.
Xi'an Botanical Garden of Shaanxi Province, Xi'an 710061

Corresponding author: Zhang Yazhou, zyasiaz@nwu.edu.cn Sun Xiaohong, xhsun@nwu.edu.cn
Received Date: 12 June 2018
Accepted Date: 22 August 2018

Figures(6)

The creatinol phosphate was synthesized, and its structure was confirmed by IR, ¹H NMR and elemental analysis. The crystal structure of creatinol phosphate belongs to monoclinic with space group of P21/n and crystal parameters of a = 1.01401(14) nm, b = 1.0912(15) nm, c = 1.7645(2) nm, α = 90.00°, β = 103.923(2)°, γ = 90.00°, V = 1.9036(5) nm³, D_c = 1.501 g·cm^-3, Z = 8, F(000) = 912, μ = 0.288 mm^-1. A crystal unit of the titled compound was selected as the initial structure and fully optimized. The atomic charges, frontier orbital energy and natural bond orbital were also discussed. This thesis provides the fundamental data for research of the structure and the property of the creatinol phosphate.
- Creatinol phosphate,
- Crystal structure,
- Quantum chemical calculations
1. [1]
2. [2]
  G Theophile, G Paolo, F Giorgio et al. EP: 0028336(A1).
3. [3]
  A Marvin, Heuer, C Ken et al. US: 7476749B1.
4. [4]
  W Wbruce, Kneller. US: 2012/0010291A1.
5. [5]
6. [6]
  F Giorgio, C Cesare. CN: 516596A.
7. [7]
  J P Perdew, K Burke, Y Wang. Phys. Rev. B, 1996, 54(23): 16533~16539.
8. [8]
  A D Boese, N C Handy. J. Chem. Phys., 2001,114(13): 5497~5503.
9. [9]
  M Gallego, J Calbo, R M Krick-Calderon et al. Chem. Eur. J., 2017, 23: 3666~3673.
10. [10]
11. [11]
  J I Aihara. J. Phys. Chem. A, 1999,103(37): 7487~7495.
1. [1]
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