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

Authors
MARTINS MAP ZOCH AN ZANATTA N FLORES AFC
Citation
Map. Martins et al., 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, Spectroscopy letters, 31(3), 1998, pp. 621-631
Citations number
11
Categorie Soggetti
Spectroscopy
Journal title
Spectroscopy letters → ACNP
ISSN journal
00387010
Volume
31
Issue
3
Year of publication
1998
Pages
621 - 631
Database
ISI
SICI code
0038-7010(1998)31:3<621:MOH-3->2.0.ZU;2-4
Abstract
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 amon g dihedral angles calculated and the experimental H-1 NMR coupling con stants, J(3)(Ha,b-H), are established with Karplus-Type Equation.