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Effect of planar substituents on magnetic shielding tensors of sp-hybridized carbon nuclei in substitueted acetylenes - a GIAO-CHF study

Jackowski K., Molchanov S., Gryff-Keller A.

Bulletin of the Polish Academy of Sciences. Chemistry

2000

Vol. 48, No. 1

77-80

The magnetic shielding tensors for sp-hybridized carbons in a series of acetyl-enic compounds XC=CH (X = H, NH2, OMe, NMe2) Ph, CHO, CC1O and NO2) have been calculated using the GIAO-CHF method and the standard 6-31G** basis set. The substituent effect has appeared to be large but independent of the 7r-electronic properties of the substituent.