MBOHO CALCULATIONS OF PHOSPHORUS-CARBON NUCLEAR SPIN-SPIN COUPLING-CONSTANTS

被引：7
作者：
WAN, J
ZHAN, CG
机构：
[1] UNIV NOTRE DAME,RADIAT LAB,NOTRE DAME,IN 46556
[2] CENT CHINA NORMAL UNIV,DEPT CHEM,WUHAN 430070,PEOPLES R CHINA
来源：
THEORETICA CHIMICA ACTA | 1995年 / 92卷 / 01期
关键词：
NMR; NUCLEAR SPIN COUPLING CONSTANT; MAXIMUM BOND ORDER HYBRID ORBITAL; PHOSPHORUS-CARBON COUPLING; NET ATOMIC CHARGE;
D O I：
10.1007/BF01134204
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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 Huckel 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.
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页码：61 / 65
页数：5
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