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Substituent Effect on Mulliken Charges (qM) of Flour Atom in 4-X-phenyl-G-phenyl-4'-F System | ||
| basrah journal of science | ||
| Article 1, Volume 25, Issue 1, 2007, Pages 36-52 PDF (0 K) | ||
| Author | ||
| B. A. Saleh | ||
| Abstract | ||
| Mulliken charges (qM) of F atom in eight series of 4'-X-substitued-4-fluorobiphenyl of the general structure 4-X-phenyl-G-phenyl-4'-F have been calculated by using semi-empirical molecular orbital theory at the level of AM1 and PM3. Fluorine Mulliken charges (qM) that calculated by the two methods for each series were correlated separately vs. 19F SCS. The results revealed that the AM1 method were generally better than PM3 method. Fluorine Mulliken charges (qM) correlated with three DSP models: Reynolds, Swain and Taft. The Taft’s model was statistically more accurate. The field effect and resonance were normal for fluorine (qM), whereas for 19F SCS were reverse. | ||
| Keywords | ||
| substituent effect; Mulliken charge; Correlation Analysis; and PM; F NMR data | ||
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