Ab initio 19F NMR chemical shifts calculations for halogenated ethanes and propanes

被引：23

作者：

Tanuma, T ^{[1
]}

Irisawa, J ^{[1
]}

机构：

[1] Asahi Glass Co Ltd, Res Ctr, Kanagawa Ku, Yokohama, Kanagawa 2218755, Japan

来源：

JOURNAL OF FLUORINE CHEMISTRY | 1999年 / 99卷 / 02期

关键词：

ab initio calculation; F-19 NMR chemical shift; halogenated propanes; halogenated ethanes;

D O I：

10.1016/S0022-1139(99)00125-6

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Ab initio GIAO [1] F-19 NMR chemical shift calculations were carried out on halogenated ethanes and propanes (CF3-CXYZ, CF3CF2-CXYZ, CH3CF2-CXYZ: X, Y, Z; H, Cl or F), considering their all rotamers. As for CF3-CXYZ, the HF/6-31G(d)//HF/6-31G(d) level gave a better correlation between the observed and calculated values than the B3LYP/6-31G(d)//B3LYP/6-31G(d) level. The calculated F-19 NMR chemical shifts for CF3CF2-CXYZ and CH3CF2-CXYZ also showed fairly good linear relationships with the observed values. The HF/6-31G(d) level of theory is found to be cost-effective and sufficient to assign or predict F-19 NMR chemical shifts for small aliphatic halogenated compounds. (C) 1999 Elsevier Science S.A. All rights reserved.

引用

页码：157 / 160

页数：4

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