The effect of Lewis bases on the 13C NMR of lodoalkynes

被引：66

作者：

Rege, PD

Malkina, OL

Goroff, NS ^{[1
]}

机构：

[1] SUNY Stony Brook, Dept Chem, Stony Brook, NY 11794 USA

[2] Slovak Acad Sci, Inst Inorgan Chem, SK-84235 Bratislava, Slovakia

[3] Slovak Acad Sci, Ctr Comp, SK-84235 Bratislava, Slovakia

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2002年 / 124卷 / 03期

关键词：

D O I：

10.1021/ja016290g

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

In Lewis-basic solvents, alkynyl carbons bonded to iodine have chemical shifts approximately 12-15 ppm higher in frequency than the corresponding shifts in CDCl3. We offer computational evidence that this solvent effect comes directly from polarization of the iodoalkyne triple bond. Hartree-Fock and Density Functional Theory calculations reproduce the change in chemical shift for a gas-phase complex between the iodoalkyne and dimethyl sulfoxide as Lewis base. The amount of spin-orbit coupling from the adjacent iodine does not change appreciably in the complex, according to the calculations. Copyright © 2002 American Chemical Society.

引用

页码：370 / 371

页数：2

共 24 条

[1] Density-functional thermochemistry .4. A new dynamical correlation functional and implications for exact-exchange mixing [J].