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A molecular mechanics study of conformational trends in simple alcohols and ethers. Part I: Geometric trends

✍ Scribed by Saulo A. Vázquez; Miguel A. Ríos; Luis Carballeira

Publisher
John Wiley and Sons
Year
1991
Tongue
English
Weight
734 KB
Volume
12
Category
Article
ISSN
0192-8651

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✦ Synopsis

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.

📜 SIMILAR VOLUMES

Molecular mechanics study of conformatio
Molecular mechanics study of conformational trends in simple alcohols and ethers. II. Intramolecular hydrogen bonding
✍ Saulo A. Vázquez; Miguel A. Ríos; LuíS Carballeira 📂 Article 📅 1992 🏛 John Wiley and Sons 🌐 English ⚖ 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