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Citation: Wang Jiazhen, Cao Xiaoping, Liao Muzhen. A CALCULATION OF NMR COUPLING CONSTANTS ¹J_CH[J]. Acta Physico-Chimica Sinica, ;1986, 2(03): 271-277. doi: 10.3866/PKU.WHXB19860313 shu

A CALCULATION OF NMR COUPLING CONSTANTS ¹J_CH

1.
Department of Chemistry and Chemical Engineering Tsinghua University

Received Date: 29 July 1985
Available Online: 15 June 1986

A formula with second-order perturbation correction is obtained for the calculation NMR coupling constants by means of the unit operator consisting of non-ortho nal LMO and adjoint basis sets The electron densities at the carbon and hydrogen nucleus and the NMR coupling constants ~1J_(CH) for the CH_4, C_2H_4 and C_2H_2 were evalnated respectively. It has been shown that ~1J_(CH) is principally determined by bonding and anti-bonding LMO of the C-H bond and approximately proportional to the product of electron density at the carbon and hydrogen nucleus.
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A CALCULATION OF NMR COUPLING CONSTANTS ¹J_CH