MBOHO calculations of phosphorus-carbon nuclear spin-spin coupling constants |
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Authors: | Jian Wan Chang-Guo Zhan |
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Affiliation: | (1) Department of Chemistry, Central China Normal University, 430070 Wuhan, The People's Republic of China;(2) Radiation Laboratory, University of Notre Dame, 46556 Notre Dame, IN, USA |
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Abstract: | Summary The novel generalized correlation of the nuclear spin-spin coupling constants with the atomic hybrids and net charges is employed to give a new relationship for calculating the directly bonded phosphorus-carbon coupling constants by use of the maximum bond order hybrid orbital procedure together with the extended Hückel molecular orbital calculation. The calculated coupling constants of phosphorus-carbon are all in good agreement with the experimental data, which shows that the new relationship obtained in the present paper is quite satisfactory for calculation of the phosphorus-carbon coupling constants.The project was supported by the National Natural Science Foundation of China and the Excellent University Teacher's Foundation of State Education Commission of China |
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Keywords: | NMR Nuclear spin coupling constant Maximum bond order hybrid orbital Phosphorus-carbon coupling Net atomic charge |
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