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Electronic delocalization in NC and NN bonds
Author(s) -
Brémond M.,
Martin G. J.,
Webb G. A.,
Reynolds D. J.
Publication year - 1984
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.1270221009
Subject(s) - delocalized electron , cndo/2 , multilinear map , lone pair , chemistry , atom (system on chip) , computational chemistry , parameterized complexity , nitrogen , chemical bond , crystallography , atomic physics , molecular physics , materials science , mathematics , physics , molecule , combinatorics , pure mathematics , organic chemistry , computer science , embedded system
For a series of compounds with NC or NN bonds, the CNDO/S parameterized calculations for Q π , the electronic charge density on the nitrogen atom, and π bond orders P π provide evidence for the simultaneous dependence of the 15 N chemical shift on both of these parameters. The multilinear regressions obtained produce high values for the regression coefficients. The results throw some light on the nitrogen lone pair delocalization mechanism.