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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.