Solvent effects on the 17O NMR chemical shifts of 4-dimethylsulfoximide-1,1,1-trifluoro-3-alken-2-ones

被引：6

作者：

Bonacorso, HG ^{[1
]}

Bittencourt, SRT ^{[1
]}

Sinhorin, AP ^{[1
]}

Zanatta, N ^{[1
]}

Martins, MAP ^{[1
]}

机构：

[1] Univ Fed Santa Maria, Dept Quim, Nucleo Quim Heterociclos NUQIMHE, BR-97105900 Santa Maria, RS, Brazil

来源：

JOURNAL OF FLUORINE CHEMISTRY | 2003年 / 121卷 / 02期

关键词：

O-17; NWR; solvent effect; sulfoximides; enones;

D O I：

10.1016/S0022-1139(02)00357-3

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

A multi-linear-regression analysis using the Kamlet-Abbout-Taft (KAT) solvatochromic parameters in order to elucidate and quantify the solvent effects on the O-17 chemical shifts of three 4-dimethylsulfoximide-1, 1, 1-trifluoro-3-buten-2-ones is reported. The predominant conformational structures of compounds has been determined by energy minimization calculations using the Austin Model (AMI) semi-empirical method. which has been used to explain the O-17 NMR chemical shifts for C=O and S=O groups. The chemical shifts of carbonyl and sulfoximide oxygen's of molecules showed similar dependencies (in ppm) on the solvent polarity-polarizability and the solvent hydrogen-bond-donor (HBD) acidities. The influence of solvent hydrogen-bond-acceptor (HBA) basicities was little significant. (C) 2003 Elsevier Science B.V. All rights reserved.

引用

页码：135 / 139

页数：5

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