کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5222782 | 1383465 | 2010 | 10 صفحه PDF | دانلود رایگان |
Structures of a series of push-pull 2-alkylidene-4-thiazolidinones and 2-alkylidene-4,5-fused bicyclic thiazolidine derivatives were optimized at the B3LYP/6-31G(d) level of theory in the gas phase and discussed with respect to configurational and conformational stability. Employing the GIAO method, 13C NMR chemical shifts of the C-2, C-2â², C-4 and C-5 atoms were calculated at the same level of theory in the gas phase and with inclusion of solvent, and compared with experimental data. Push-pull effect of all compounds was quantified by means of the quotient Ïâ/Ï, length of the partial double bond, 13C NMR chemical shift difference (ÎδCC) and 1H NMR chemical shifts of olefinic protons. The effect of bromine on donating and accepting ability of other substituents of the push-pull CC double bond is discussed, too.
Journal: Tetrahedron - Volume 66, Issue 46, 13 November 2010, Pages 8958-8967