z-logo
Premium
A theoretical interpretation of 13 C screening data in unsaturated molecules
Author(s) -
JallaliHeravi M.,
Webb G. A.
Publication year - 1978
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.1270110109
Subject(s) - excitation , interpretation (philosophy) , molecule , atomic physics , chemistry , paramagnetism , chemical shift , physics , computational chemistry , condensed matter physics , quantum mechanics , organic chemistry , computer science , programming language
Carbon‐13 screening constants are calculated within the INDO/S level of approximation to Pople's model. Satisfactory agreement is obtained in most cases between the calculated and observed screening results. An analysis of the contributions of the π → σ*, σ → π* and σ → σ* transitions to the paramagnetic term shows that a linear relationship between 13 C chemical shifts and the lowest energy transition is not present. The average excitation energies are found to vary appreciably among the molecules studied.

This content is not available in your region!

Continue researching here.

Having issues? You can contact us here