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

Citation
K. Jackowski et al., Effect of planar substituents on magnetic shielding tensors of sp-hybridized carbon nuclei in substituted acetylenes - a GIAO-CHF study, B POL CHEM, 48(1), 2000, pp. 77-80
Citations number
15
Categorie Soggetti
Chemistry
Journal title
BULLETIN OF THE POLISH ACADEMY OF SCIENCES-CHEMISTRY
ISSN journal
02397285 → ACNP
Volume
48
Issue
1
Year of publication
2000
Pages
77 - 80
Database
ISI
SICI code
0239-7285(2000)48:1<77:EOPSOM>2.0.ZU;2-R
Abstract
The magnetic shielding tensors for sp-hybridized carbons in a series of ace tylenic compounds XC=CH(X = II, NH2, OMe, NMe2, Ph, CHO, CClO and NO2) have been calculated using the GIAO-CHF method and the standard 6-31G** basis s et. The substituent effect has appeared to be large but independent of the pi-electronic properties of the substituent.