A theoretical interpretation of13C screening data in unsaturated molecules
作者:
M. Jallali‐Heravi,
G. A. Webb,
期刊:
Organic Magnetic Resonance
(WILEY Available online 1978)
卷期:
Volume 11,
issue 1
页码: 34-37
ISSN:0030-4921
年代: 1978
DOI:10.1002/mrc.1270110109
出版商: John Wiley&Sons Limited
数据来源: WILEY
摘要:
AbstractCarbon‐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 between13C chemical shifts and the lowest energy transition is not present. The average excitation energies are found to vary appreciably among the mole
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