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

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成果类型:
期刊论文
作者:
WAN, J;ZHAN, CG
作者机构:
UNIV NOTRE DAME,RADIAT LAB,NOTRE DAME,IN 46556.
CENT CHINA NORMAL UNIV,DEPT CHEM,WUHAN 430070,PEOPLES R CHINA.
[WAN, J] Department of Chemistry, Central China Normal University, Wuhan, The People's Republic of China
[ZHAN, CG] Department of Chemistry, Central China Normal University, Wuhan, The People's Republic of China<&wdkj&>Radiation Laboratory, University of Notre Dame, Notre Dame, USA
语种:
英文
关键词:
NMR;Nuclear spin coupling constant;Maximum bond order hybrid orbital;Phosphorus-carbon coupling;Net atomic charge
期刊:
Theoretical Chemistry Accounts
ISSN:
1432-881X
年:
1995
卷:
92
期:
1
页码:
61-65
机构署名:
本校为其他机构
院系归属:
化学学院
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 sat...

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