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- W2383216894 abstract "Geometric configurations of the twenty-six compounds were optimized with the maximum overlap symmetry molecular orbital(MOSMO) method under PM3 approximation,and the natural hybridized orbital(NHO) procedure and the maximum bond order hybridized orbital(MBOHO) are performed respectively.Further,the correlativity between the NHO and MBOHO calculation results and the nuclear spin-spin coupling constants of the directly bonded C-C bonds is obtained.The calculated values are all in good agreement with the experimental data,thus one is able to interpret and calculate the 1JCC values based on the simple valence bond theory." @default.
- W2383216894 created "2016-06-24" @default.
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- W2383216894 date "2010-01-01" @default.
- W2383216894 modified "2023-09-28" @default.
- W2383216894 title "Calculation of the Nuclear Spin-Spin Coupling Constants of Directly Bonded Atoms of C-C" @default.
- W2383216894 hasPublicationYear "2010" @default.
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