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570. Interdependence of molecular conformation and conjugation in aromatic ethers. Part II

✍ Scribed by Baddeley, G. ;Cooke, J. R.

Book ID
111912949
Publisher
The Royal Society of Chemistry
Year
1958
Weight
248 KB
Category
Article
ISSN
0368-1769

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πŸ“œ SIMILAR VOLUMES

Molecular mechanics study of conformatio
Molecular mechanics study of conformational trends in simple alcohols and ethers. II. Intramolecular hydrogen bonding
✍ Saulo A. VΓ‘zquez; Miguel A. RΓ­os; LuΓ­S Carballeira πŸ“‚ Article πŸ“… 1992 πŸ› John Wiley and Sons 🌐 English βš– 729 KB

In this article we present an extension of our modified MMZ(80) force field MMBMOD in which a potential function for hydrogen bonding in alcohols and ethers is included. The results of applying MM2(85), MM2(87), and MMBMOD on ethylene glycol, 2-methoxyethanol and 1,3-propanediol are reported and com

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✍ Saulo A. VΓ‘zquez; Miguel A. RΓ­os; Luis Carballeira πŸ“‚ Article πŸ“… 1991 πŸ› John Wiley and Sons 🌐 English βš– 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.