Molecular structure of heterocycles: 3. Semiempirical MO calculations and Karplus-type dihedral angle dependence for the coupling constant relationship of some 4,5-dihydro-5-hydroxy-5(3)-halomethylisoxazoles

被引：9

作者：

Martins, MAP ^{[1
]}

Zoch, AN

Zanatta, N

Flores, AFC

机构：

[1] Univ Fed Santa Maria, Dept Quim, BR-119900 Santa Maria, RS, Brazil

[2] Univ Fed Pelotas, Inst Quim & Geociencias, Dept Quim, BR-96040160 Pelotas, RS, Brazil

来源：

SPECTROSCOPY LETTERS | 1998年 / 31卷 / 03期

关键词：

isoxazoles; NMR; Karplus curve; MO calculations; AM1;

D O I：

10.1080/00387019808002755

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

Molecular modeling by semiempirical MO calculations (AMI) was used to predict configurational and conformational preferences of a series of 4,5-dihydro-5-hydroxy-5(3)-halomethylisoxazoles. The relationship among dihedral angles calculated and the experimental H-1 NMR coupling constants, J(3)(Ha,b-H), are established with Karplus-Type Equation.

引用

页码：621 / 631

页数：11

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