Chinese Journal of Magnetic Resonance ›› 2004, Vol. 21 ›› Issue (2): 186-190.

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CALCULATION OF NUCLEAR QUADRUPOLE RESONANCE'S PARAMETERS OF AROMATIC NITRO COMPOUNDS WITH HARTREE-FOCK METHOD

 SONG Hua-Fu*, SHI Guang-Ming, XU Geng-Guang, WANG Ting-Zeng   

  1. Beijing Institute of Technology, The College of Electro-mechanical Engineering, Beijing 100081, China
  • Received:2003-07-06 Revised:2003-11-24 Online:2004-06-05 Published:2004-06-05

Abstract:

14N quadrupole coupling constants and asymmetry parameters of aromatic nitro-compounds were calculated with the RHF method using the Gaussian98 program. By considering a corrective coefficient, the results calculated from RHF/3-21G agreed very well with the experimental data with a correlation coefficient of 0.91.

Key words: nuclear quadrupole resonance, quadrupole coupling constant, Gaussian 98, aromatic nitro-compounds

CLC Number: