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Molecular mechanics study of conformational trends in simple alcohols and ethers. II. Intramolecular hydrogen bonding

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

Publisher
John Wiley and Sons
Year
1992
Tongue
English
Weight
729 KB
Volume
13
Category
Article
ISSN
0192-8651

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✦ Synopsis

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 compared with available experimental data and ab initio results. It is concluded that hydrogen bonding plays an important role in determining the molecular conformations of these systems.

📜 SIMILAR VOLUMES

A molecular mechanics study of conformat
A molecular mechanics study of conformational trends in simple alcohols and ethers. Part I: Geometric trends
✍ Saulo A. Vázquez; Miguel A. Ríos; Luis Carballeira 📂 Article 📅 1991 🏛 John Wiley and Sons 🌐 English ⚖ 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.

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✍ Michael Barfield; Jon M. Bergset; Daniel J. O'Leary 📂 Article 📅 2001 🏛 John Wiley and Sons 🌐 English ⚖ 426 KB

Density functional theory (DFT) methods were used to investigate the conformational dependence of transannular H-H coupling constants in half-cage alcohols and cage diols. Finite perturbation theory (FPT) was used to obtain the Fermi contact (FC) contributions to scalar coupling constants in three h