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Transmission of substituent effects—a CNDO approach. The influence of the internal electric field on the 29 Si NMR substituent chemical shifts of phenyltrimethylsilanes and phenoxytrimethylsilanes
Author(s) -
Wolff Renate,
Radeglia Reiner,
Ponec Robert
Publication year - 1982
Publication title -
organic magnetic resonance
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0030-4921
DOI - 10.1002/mrc.1270200108
Subject(s) - substituent , cndo/2 , chemical shift , electric field , local field , silanes , chemistry , nucleus , paramagnetism , atomic physics , nuclear magnetic resonance , computational chemistry , condensed matter physics , physics , stereochemistry , organic chemistry , molecule , quantum mechanics , silane , microbiology and biotechnology , biology
The 29 Si NMR subtituent chemical shifts of 14 meta ‐and para ‐substituted derivatives of phenyltrimethyl‐and phenoxytrimethyl‐silanes have been interpreted in a uniform manner. They are shown to depend not only on the local but also on the non‐local parts of the charge distribution around the resonating nucleus. While the local part is taken into account by the paramagnetic screening constant, the influence of the non‐local part can be described by the induced internal electric field and additional higher order terms.