Chinese Journal of Magnetic Resonance ›› 1999, Vol. 16 ›› Issue (2): 145-149.
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Wan Jian, Zhan Changguo
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Abstract: The generalized relationship which correlates the geminal coupling constants with the hybrid orbitals, net atomic charges, bond leng ths and bond angles had been em ployed to obtain one concrete relationship for calculation of the geminal coupling constants 2JCaCbH in aromatic systems. The geminal coupling constants evaluated by use of the concrete relationship are in good agreement with the experimental data, which show s that the generalized relationship is feasible for elucidating the geminal coupling constants 2JCaCbH in aromatic systems.
Key words: Geminal coupling constants, Hybrid orbitals, Orbital characters, Net atomic charges
Wan Jian, Zhan Changguo. MAXIMUM BOND ORDER HYBRID ORBITAL CALCULATIONS OF THE GEMINAL COUPLING CONSTANTS 2JCCH IN AROMATIC SYSTEMS[J]. Chinese Journal of Magnetic Resonance, 1999, 16(2): 145-149.
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