Stereochemical Dependences of P-C Spin-Spin Coupling Constants of Heterocyclic Phosphines.
作者信息
Rusakov Yuriy Y, Rusakova Irina L, Fedorov Sergei V, Gray George A, Krivdin Leonid B
机构信息
A. E. Favorsky Irkutsk Institute of Chemistry , Siberian Branch of the Russian Academy of Sciences , Favorsky St. 1 , 664033 Irkutsk , Russian Federation.
Agilent Technologies , 5301 Stevens Creek Blvd , Santa Clara , California 95051 , United States.
出版信息
J Phys Chem A. 2019 Jul 25;123(29):6298-6303. doi: 10.1021/acs.jpca.9b05385. Epub 2019 Jul 11.
Phosphorus-carbon spin-spin coupling constants in a series of salient heterocyclic phosphines were calculated at the SOPPA(MP2) level including evaluation of relativistic and solvent effects. A number of the locally dense basis set schemes were thoroughly investigated in terms of their accuracy versus computational demands. The most effective computational scheme was tested in a benchmark series to provide a very good correlation between calculated at the SOPPA(MP2) level and experiment. A marked dihedral angle dependence of was demonstrated, and this could be used in stereochemical studies of a wide series of organophosphorus compounds based on the phosphorus-carbon coupling constants.
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