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
Molecular conformations and intramolecular hydrogen bonding of 3-formylmalondialdehyde and 3-formylacetylacetone. An ab initio study
β Scribed by G. Buemi; F. Zuccarello
- Book ID
- 112083108
- Publisher
- John Wiley and Sons
- Year
- 1997
- Weight
- 151 KB
- Volume
- 2
- Category
- Article
- ISSN
- 1082-4928
- DOI
- 10.1002/ejtc.42
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Conformational preferences in alkyl-as well as Ph-substituted 3-piperideines (1,2,3,6-tetrahydropyridines) have been characterized by ab initio and molecular mechanics calculations. A set of rules and subrules for estimation of the conformational equilibrium (in terms of preferred substituent orient