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476. Interdependence of molecular conformation and conjugation in aromatic ethers. Part I

โœ Scribed by Baddeley, G. ;Smith, N. H. P. ;Vickars, M. A.

Book ID
120933054
Publisher
The Royal Society of Chemistry
Year
1956
Weight
877 KB
Category
Article
ISSN
0368-1769

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๐Ÿ“œ SIMILAR VOLUMES

A molecular mechanics study of conformat
A molecular mechanics study of conformational trends in simple alcohols and ethers. Part I: Geometric trends
โœ Saulo A. Vรกzquez; Miguel A. Rรญos; Luis Carballeira ๐Ÿ“‚ Article ๐Ÿ“… 1991 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 734 KB

We have modified the MM2(80) molecular mechanics force field for alcohols and ethers to reproduce geometric trends predicted by ab initio calculations with the 4-21G basis set. The results obtained with the modified force field are consistent with experimental evidence.