An AM1 molecular orbital study of hydrogen bonding in crystalline nitroanilines
β Scribed by Vinson, L. K.; Dannenberg, J. J.
- Book ID
- 126438105
- Publisher
- American Chemical Society
- Year
- 1989
- Tongue
- English
- Weight
- 487 KB
- Volume
- 111
- Category
- Article
- ISSN
- 0002-7863
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π SIMILAR VOLUMES
The recent NMDO/M modification and parameterization of the MNDO molecular orbital method has been used to analyze intermolecular hydrogen bonding between amino acids and water, and intramolecular hydrogen bonding in monosaccharides. The results have been compared to AM1 calculations on the same syst
An ab initio molecular orbital calculation has been carried out for three different conformations of I,3 propanediol, onr: ol'\vhich permits intrumolccular hvdroscn bonding. This is the first intrnmolwular H-bond stlidied by ab initio quanium mecllanicltl methods. The Af:' for H-bond Vormztion is co