### 核磁共振偶合常数1JCH的计算

1. 清华大学化学与化学工程系
• 收稿日期:1985-07-29 修回日期:1986-01-04 发布日期:1986-06-15

### A CALCULATION OF NMR COUPLING CONSTANTS 1JCH

Wang Jiazhen; Cao Xiaoping; Liao Muzhen

1. Department of Chemistry and Chemical Engineering Tsinghua University
• Received:1985-07-29 Revised:1986-01-04 Published:1986-06-15

Abstract: A formula with second-order perturbation correction is obtained for the calculation NMR coupling constants by means of the unit operator consisting of non-orthogonal 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.